# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yco
_database_code_depnum_ccdc_archive 'CCDC 1959307'
loop_
_audit_author_name
_audit_author_address
'Lu Xi'
;Nankai university
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Co F30 N7 O14 Y, C H2 Cl2'
_chemical_formula_sum            'C54 H40 Cl2 Co F30 N7 O14 Y'
_chemical_formula_weight         1799.67
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.187(2)
_cell_length_b                   13.349(3)
_cell_length_c                   23.253(5)
_cell_angle_alpha                91.97(3)
_cell_angle_beta                 103.85(3)
_cell_angle_gamma                105.47(3)
_cell_volume                     3520.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6803
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9384
_cell_measurement_theta_min      1.7898
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1790
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9019
_reflns_number_total             12403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.359
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.001
_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)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1920
_refine_special_details          ?
_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:
 C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C33(H33), C15(H15), C35(H35), C46(H46), C41(H41), C43(H43),
 C36(H36), C42(H42), C37(H37), C40(H40), C51(H51), C20(H20), C10(H10)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C),
 C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63442(4) 0.25907(4) 0.34598(2) 0.02804(16) Uani 1 1 d . . . . .
Co1 Co 0.90573(6) 0.68060(5) 0.09470(3) 0.02845(19) Uani 1 1 d . . . . .
F28 F 0.4855(3) 0.7142(3) 0.10676(16) 0.0528(9) Uani 1 1 d . . . . .
F12 F 0.6860(4) 0.4420(3) 0.54264(16) 0.0578(10) Uani 1 1 d . . . . .
F21 F 0.9868(4) 1.0947(2) 0.13754(17) 0.0579(10) Uani 1 1 d . . . . .
F30 F 0.5730(3) 0.6420(3) 0.17750(15) 0.0486(9) Uani 1 1 d . . . . .
F29 F 0.6470(3) 0.8042(3) 0.16846(17) 0.0545(9) Uani 1 1 d . . . . .
F11 F 0.7357(4) 0.3294(3) 0.59870(15) 0.0623(11) Uani 1 1 d . . . . .
F10 F 0.5612(3) 0.2934(3) 0.54100(18) 0.0609(10) Uani 1 1 d . . . . .
F23 F 1.0835(4) 0.7507(3) 0.29784(16) 0.0635(11) Uani 1 1 d . . . . .
F27 F 0.6167(4) 0.5177(3) -0.08539(16) 0.0651(11) Uani 1 1 d . . . . .
F15 F 0.9550(4) 0.1037(4) 0.2588(2) 0.0856(15) Uani 1 1 d . . . . .
F20 F 0.8193(4) 1.0067(3) 0.08287(19) 0.0746(13) Uani 1 1 d . . . . .
F2 F 0.4450(4) -0.1214(3) 0.3592(2) 0.0699(12) Uani 1 1 d . . . . .
F19 F 0.9722(6) 1.0253(3) 0.0509(2) 0.113(2) Uani 1 1 d . . . . .
F8 F 0.9079(4) 0.0843(4) 0.52690(19) 0.0796(13) Uani 1 1 d . . . . .
F13 F 0.7870(4) 0.0833(4) 0.1964(2) 0.0857(15) Uani 1 1 d . . . . .
F16 F 1.1114(4) 0.4450(4) 0.3468(3) 0.111(2) Uani 1 1 d . . . . .
F9 F 1.0035(4) 0.1673(4) 0.4707(2) 0.0919(16) Uani 1 1 d . . . . .
F25 F 0.6769(6) 0.6769(4) -0.09793(18) 0.0978(18) Uani 1 1 d . . . . .
F3 F 0.4003(6) -0.0912(4) 0.4407(3) 0.119(2) Uani 1 1 d . . . . .
F18 F 0.9987(4) 0.5439(3) 0.3446(2) 0.0768(13) Uani 1 1 d . . . . .
F14 F 0.7976(5) 0.0089(3) 0.2760(3) 0.0938(16) Uani 1 1 d . . . . .
F4 F 0.1940(5) 0.2082(7) 0.3675(3) 0.139(3) Uani 1 1 d . . . . .
F24 F 1.0700(5) 0.9041(4) 0.30488(18) 0.0964(18) Uani 1 1 d . . . . .
F22 F 1.2117(4) 0.8741(5) 0.2753(2) 0.107(2) Uani 1 1 d . . . . .
F7 F 0.8639(5) 0.0340(4) 0.4348(2) 0.115(2) Uani 1 1 d . . . . .
F1 F 0.5788(5) -0.0564(4) 0.4391(2) 0.0828(14) Uani 1 1 d . . . . .
F6 F 0.2713(5) 0.2090(4) 0.4583(2) 0.0924(16) Uani 1 1 d . . . . .
F26 F 0.5104(5) 0.6171(5) -0.07903(19) 0.116(2) Uani 1 1 d . . . . .
F17 F 1.0465(4) 0.4693(4) 0.4205(2) 0.0993(17) Uani 1 1 d . . . . .
F5 F 0.3198(6) 0.3404(4) 0.4128(3) 0.135(3) Uani 1 1 d . . . . .
O14 O 0.7619(3) 0.6708(3) 0.12871(16) 0.0350(9) Uani 1 1 d . . . . .
O13 O 0.7842(3) 0.6268(3) 0.01337(16) 0.0347(9) Uani 1 1 d . . . . .
O2 O 0.4957(3) 0.2059(3) 0.25096(15) 0.0303(8) Uani 1 1 d . . . . .
O9 O 0.6052(3) 0.4222(3) 0.33006(15) 0.0304(8) Uani 1 1 d . . . . .
O11 O 0.9103(3) 0.8327(3) 0.08187(16) 0.0359(9) Uani 1 1 d . . . . .
O12 O 1.0089(3) 0.7331(3) 0.18011(16) 0.0345(9) Uani 1 1 d . . . . .
O6 O 0.6632(3) 0.3175(3) 0.44380(16) 0.0367(9) Uani 1 1 d . . . . .
O3 O 0.5477(3) 0.0927(3) 0.36327(17) 0.0366(9) Uani 1 1 d . . . . .
O4 O 0.4468(3) 0.2547(3) 0.36105(16) 0.0352(9) Uani 1 1 d . . . . .
O7 O 0.7181(3) 0.1802(3) 0.28385(15) 0.0329(8) Uani 1 1 d . . . . .
O8 O 0.8171(3) 0.3770(3) 0.34755(17) 0.0362(9) Uani 1 1 d . . . . .
O5 O 0.7810(3) 0.1936(3) 0.40503(16) 0.0399(9) Uani 1 1 d . . . . .
O10 O 0.8258(4) 0.7129(3) 0.26509(18) 0.0432(10) Uani 1 1 d . . . . .
O1 O 0.5821(4) 0.1655(3) 0.06950(17) 0.0452(10) Uani 1 1 d . . . . .
N6 N 0.9514(4) 0.5390(3) 0.11168(18) 0.0259(9) Uani 1 1 d . . . . .
N5 N 0.9249(4) 0.4550(3) 0.14218(18) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.4956(4) 0.1665(3) 0.19861(18) 0.0282(10) Uani 1 1 d . . . . .
N1 N 0.5360(4) 0.1468(3) 0.11309(19) 0.0338(10) Uani 1 1 d . . . . .
N3 N 0.6654(4) 0.5174(3) 0.32631(19) 0.0294(10) Uani 1 1 d . . . . .
N7 N 1.0438(4) 0.6903(3) 0.05156(18) 0.0290(10) Uani 1 1 d . . . . .
N4 N 0.7678(4) 0.6558(3) 0.29610(19) 0.0317(10) Uani 1 1 d . . . . .
C34 C 0.8271(4) 0.4342(4) 0.1684(2) 0.0263(11) Uani 1 1 d . . . . .
C31 C 0.6358(5) 0.3892(4) 0.2157(2) 0.0268(11) Uani 1 1 d . . . . .
H31 H 0.5681 0.3764 0.2293 0.032 Uiso 1 1 calc R . . . .
C32 C 0.6492(4) 0.3144(4) 0.1772(2) 0.0241(11) Uani 1 1 d . . . . .
C30 C 0.7238(4) 0.4839(4) 0.2340(2) 0.0240(11) Uani 1 1 d . . . . .
C33 C 0.7457(4) 0.3369(4) 0.1532(2) 0.0280(11) Uani 1 1 d . . . . .
H33 H 0.7555 0.2874 0.1272 0.034 Uiso 1 1 calc R . . . .
C47 C 1.0270(5) 0.8211(4) 0.2060(2) 0.0336(12) Uani 1 1 d . . . . .
C7 C 0.5616(4) 0.2125(4) 0.1635(2) 0.0265(11) Uani 1 1 d . . . . .
C38 C 1.0423(4) 0.5290(4) 0.0914(2) 0.0252(11) Uani 1 1 d . . . . .
C45 C 0.9479(5) 0.9086(4) 0.1222(2) 0.0288(12) Uani 1 1 d . . . . .
C15 C 0.7849(5) 0.2306(5) 0.5055(3) 0.0398(14) Uani 1 1 d . . . . .
H15 H 0.8157 0.2191 0.5446 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8198(4) 0.5087(4) 0.2094(2) 0.0263(11) Uani 1 1 d . . . . .
H35 H 0.8771 0.5728 0.2201 0.032 Uiso 1 1 calc R . . . .
C46 C 1.0005(5) 0.9091(4) 0.1823(2) 0.0335(12) Uani 1 1 d . . . . .
H46 H 1.0186 0.9701 0.2075 0.040 Uiso 1 1 calc R . . . .
C41 C 1.2270(5) 0.6901(4) 0.0007(2) 0.0347(13) Uani 1 1 d . . . . .
H41 H 1.2895 0.6908 -0.0158 0.042 Uiso 1 1 calc R . . . .
C16 C 0.7104(5) 0.2942(4) 0.4939(3) 0.0356(13) Uani 1 1 d . . . . .
C29 C 0.7164(4) 0.5510(4) 0.2836(2) 0.0274(11) Uani 1 1 d . . . . .
C43 C 1.0858(5) 0.7687(4) 0.0212(3) 0.0366(13) Uani 1 1 d . . . . .
H43 H 1.0526 0.8241 0.0176 0.044 Uiso 1 1 calc R . . . .
C36 C 0.9957(5) 0.3930(4) 0.1396(3) 0.0356(13) Uani 1 1 d . . . . .
H36 H 0.9922 0.3304 0.1564 0.043 Uiso 1 1 calc R . . . .
C39 C 1.0929(5) 0.6104(4) 0.0567(2) 0.0279(11) Uani 1 1 d . . . . .
C19 C 0.8237(5) 0.1897(4) 0.2852(2) 0.0348(13) Uani 1 1 d . . . . .
C26 C 0.8356(7) 0.7856(5) 0.3837(3) 0.0581(19) Uani 1 1 d . . . . .
H26A H 0.9014 0.7582 0.3974 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.8145 0.8115 0.4173 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.8566 0.8415 0.3599 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.8135(5) 0.1841(5) 0.4589(3) 0.0398(14) Uani 1 1 d . . . . .
C17 C 0.6751(5) 0.3407(5) 0.5454(3) 0.0411(14) Uani 1 1 d . . . . .
C50 C 0.6826(5) 0.6384(4) 0.0010(2) 0.0369(13) Uani 1 1 d . . . . .
C9 C 0.4724(5) 0.0552(5) 0.3917(3) 0.0415(14) Uani 1 1 d . . . . .
C4 C 0.4800(7) -0.0145(5) 0.2138(3) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.5604 -0.0011 0.2120 0.089 Uiso 1 1 calc GR . . . .
H4B H 0.4383 -0.0861 0.1995 0.089 Uiso 1 1 calc GR . . . .
H4C H 0.4776 -0.0011 0.2542 0.089 Uiso 1 1 calc GR . . . .
C42 C 1.1765(5) 0.7700(4) -0.0047(2) 0.0370(13) Uani 1 1 d . . . . .
H42 H 1.2032 0.8252 -0.0259 0.044 Uiso 1 1 calc R . . . .
C52 C 0.6661(5) 0.6811(4) 0.0996(2) 0.0326(12) Uani 1 1 d . . . . .
C5 C 0.4221(5) 0.0568(4) 0.1751(2) 0.0358(13) Uani 1 1 d . . . . .
C37 C 1.0729(5) 0.4386(4) 0.1080(3) 0.0350(13) Uani 1 1 d . . . . .
H37 H 1.1328 0.4148 0.0993 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6918(5) 0.6005(4) 0.3775(2) 0.0389(14) Uani 1 1 d . . . . .
C53 C 0.5918(5) 0.7101(5) 0.1385(3) 0.0401(14) Uani 1 1 d . . . . .
C2 C 0.4343(5) 0.0524(4) 0.1097(2) 0.0357(13) Uani 1 1 d . . . . .
C27 C 0.7331(5) 0.7007(4) 0.3469(3) 0.0391(14) Uani 1 1 d . . . . .
C40 C 1.1835(5) 0.6069(4) 0.0317(2) 0.0332(12) Uani 1 1 d . . . . .
H40 H 1.2151 0.5505 0.0353 0.040 Uiso 1 1 calc R . . . .
C11 C 0.3874(5) 0.1981(5) 0.3909(3) 0.0392(14) Uani 1 1 d . . . . .
C51 C 0.6213(5) 0.6677(5) 0.0379(3) 0.0399(14) Uani 1 1 d . . . . .
H51 H 0.5487 0.6789 0.0214 0.048 Uiso 1 1 calc R . . . .
C23 C 0.7912(6) 0.5813(5) 0.4260(3) 0.0470(15) Uani 1 1 d . . . . .
H23A H 0.7665 0.5119 0.4371 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.8099 0.6312 0.4601 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.8596 0.5886 0.4111 0.071 Uiso 1 1 calc GR . . . .
C22 C 1.0185(6) 0.4552(5) 0.3616(4) 0.0546(18) Uani 1 1 d . . . . .
C44 C 0.9349(7) 1.0105(5) 0.0994(3) 0.0473(16) Uani 1 1 d . . . . .
C1 C 0.4643(6) -0.0441(4) 0.0893(3) 0.0489(16) Uani 1 1 d . . . . .
H1A H 0.4724 -0.0399 0.0493 0.073 Uiso 1 1 calc GR . . . .
H1B H 0.4024 -0.1054 0.0905 0.073 Uiso 1 1 calc GR . . . .
H1C H 0.5370 -0.0478 0.1152 0.073 Uiso 1 1 calc GR . . . .
C28 C 0.6326(7) 0.7467(5) 0.3178(3) 0.0599(19) Uani 1 1 d . . . . .
H28A H 0.6611 0.8010 0.2945 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.6050 0.7752 0.3483 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.5690 0.6927 0.2925 0.090 Uiso 1 1 calc GR . . . .
C48 C 1.0985(6) 0.8373(5) 0.2713(3) 0.0537(17) Uani 1 1 d . . . . .
C21 C 0.9083(5) 0.3627(4) 0.3378(3) 0.0372(13) Uani 1 1 d . . . . .
C20 C 0.9210(5) 0.2738(4) 0.3095(3) 0.0393(14) Uani 1 1 d . . . . .
H20 H 0.9953 0.2713 0.3070 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5837(6) 0.5899(6) 0.4001(3) 0.0576(18) Uani 1 1 d . . . . .
H25A H 0.5185 0.5911 0.3677 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.5982 0.6468 0.4299 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.5654 0.5249 0.4172 0.086 Uiso 1 1 calc GR . . . .
C49 C 0.6203(6) 0.6129(5) -0.0656(3) 0.0533(18) Uani 1 1 d . . . . .
C18 C 0.8422(6) 0.0944(6) 0.2546(3) 0.0563(18) Uani 1 1 d . . . . .
C13 C 0.8958(6) 0.1154(5) 0.4732(3) 0.0532(17) Uani 1 1 d . . . . .
C3 C 0.3305(6) 0.0686(5) 0.0635(3) 0.0564(18) Uani 1 1 d . . . . .
H3A H 0.3103 0.1283 0.0771 0.085 Uiso 1 1 calc GR . . . .
H3B H 0.2642 0.0077 0.0576 0.085 Uiso 1 1 calc GR . . . .
H3C H 0.3517 0.0801 0.0265 0.085 Uiso 1 1 calc GR . . . .
C12 C 0.2911(6) 0.2387(6) 0.4072(3) 0.0589(19) Uani 1 1 d . . . . .
C10 C 0.3946(6) 0.1001(5) 0.4077(3) 0.0518(17) Uani 1 1 d . . . . .
H10 H 0.3456 0.0650 0.4301 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4722(6) -0.0539(5) 0.4078(3) 0.0544(18) Uani 1 1 d . . . . .
C6 C 0.2990(6) 0.0436(6) 0.1813(3) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.3014 0.0558 0.2226 0.097 Uiso 1 1 calc GR . . . .
H6B H 0.2511 -0.0261 0.1661 0.097 Uiso 1 1 calc GR . . . .
H6C H 0.2659 0.0928 0.1593 0.097 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.37445(19) 0.48850(18) 0.22854(9) 0.0771(6) Uani 1 1 d . . . . .
Cl1 Cl 0.21204(19) 0.28545(17) 0.22984(11) 0.0822(6) Uani 1 1 d . . . . .
C54 C 0.3140(6) 0.3969(6) 0.2727(3) 0.063(2) Uani 1 1 d . . . . .
H54A H 0.2753 0.4289 0.2970 0.076 Uiso 1 1 calc R . . . .
H54B H 0.3768 0.3764 0.2993 0.076 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O2 2.389(4) . ?
Y1 O9 2.327(3) . ?
Y1 O6 2.293(4) . ?
Y1 O3 2.285(4) . ?
Y1 O4 2.381(4) . ?
Y1 O7 2.325(4) . ?
Y1 O8 2.351(4) . ?
Y1 O5 2.362(4) . ?
Co1 O14 2.065(4) . ?
Co1 O13 2.070(4) . ?
Co1 O11 2.050(4) . ?
Co1 O12 2.063(4) . ?
Co1 N6 2.133(4) . ?
Co1 N7 2.134(4) . ?
F28 C53 1.345(6) . ?
F12 C17 1.328(7) . ?
F21 C44 1.317(7) . ?
F30 C53 1.322(7) . ?
F29 C53 1.334(7) . ?
F11 C17 1.320(7) . ?
F10 C17 1.340(7) . ?
F23 C48 1.318(7) . ?
F27 C49 1.322(7) . ?
F15 C18 1.325(7) . ?
F20 C44 1.356(8) . ?
F2 C8 1.338(8) . ?
F19 C44 1.315(7) . ?
F8 C13 1.316(8) . ?
F13 C18 1.344(8) . ?
F16 C22 1.298(8) . ?
F9 C13 1.327(8) . ?
F25 C49 1.321(8) . ?
F3 C8 1.310(7) . ?
F18 C22 1.325(8) . ?
F14 C18 1.297(8) . ?
F4 C12 1.270(9) . ?
F24 C48 1.332(8) . ?
F22 C48 1.315(8) . ?
F7 C13 1.293(8) . ?
F1 C8 1.338(8) . ?
F6 C12 1.321(8) . ?
F26 C49 1.318(8) . ?
F17 C22 1.322(8) . ?
F5 C12 1.303(9) . ?
O14 C52 1.246(6) . ?
O13 C50 1.254(7) . ?
O2 N2 1.309(5) . ?
O9 N3 1.304(5) . ?
O11 C45 1.263(6) . ?
O12 C47 1.242(6) . ?
O6 C16 1.258(6) . ?
O3 C9 1.264(7) . ?
O4 C11 1.250(7) . ?
O7 C19 1.252(6) . ?
O8 C21 1.246(6) . ?
O5 C14 1.242(7) . ?
O10 N4 1.263(5) . ?
O1 N1 1.274(5) . ?
N6 N5 1.354(5) . ?
N6 C38 1.338(6) . ?
N5 C34 1.432(6) . ?
N5 C36 1.355(7) . ?
N2 C7 1.332(6) . ?
N2 C5 1.502(6) . ?
N1 C7 1.359(6) . ?
N1 C2 1.498(6) . ?
N3 C29 1.323(6) . ?
N3 C24 1.513(7) . ?
N7 C43 1.339(6) . ?
N7 C39 1.351(6) . ?
N4 C29 1.361(6) . ?
N4 C27 1.504(7) . ?
C34 C33 1.382(7) . ?
C34 C35 1.390(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(7) . ?
C31 C30 1.397(7) . ?
C32 C33 1.387(7) . ?
C32 C7 1.458(7) . ?
C30 C35 1.389(7) . ?
C30 C29 1.471(7) . ?
C33 H33 0.9300 . ?
C47 C46 1.396(8) . ?
C47 C48 1.536(8) . ?
C38 C39 1.469(7) . ?
C38 C37 1.395(7) . ?
C45 C46 1.390(7) . ?
C45 C44 1.510(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(8) . ?
C15 C14 1.390(8) . ?
C35 H35 0.9300 . ?
C46 H46 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.363(8) . ?
C41 C40 1.398(7) . ?
C16 C17 1.531(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.361(8) . ?
C39 C40 1.375(7) . ?
C19 C20 1.383(8) . ?
C19 C18 1.530(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.498(8) . ?
C14 C13 1.520(9) . ?
C50 C51 1.375(8) . ?
C50 C49 1.534(8) . ?
C9 C10 1.360(9) . ?
C9 C8 1.516(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.525(9) . ?
C42 H42 0.9300 . ?
C52 C53 1.531(8) . ?
C52 C51 1.394(8) . ?
C5 C2 1.562(7) . ?
C5 C6 1.507(9) . ?
C37 H37 0.9300 . ?
C24 C27 1.557(8) . ?
C24 C23 1.528(8) . ?
C24 C25 1.507(8) . ?
C2 C1 1.519(8) . ?
C2 C3 1.521(8) . ?
C27 C28 1.538(9) . ?
C40 H40 0.9300 . ?
C11 C12 1.534(9) . ?
C11 C10 1.397(9) . ?
C51 H51 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 C21 1.532(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 C20 1.399(8) . ?
C20 H20 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C10 H10 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
Cl2 C54 1.750(7) . ?
Cl1 C54 1.752(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
_geom_angle_publ_flag
O9 Y1 O2 83.73(13) . . ?
O9 Y1 O4 72.33(12) . . ?
O9 Y1 O8 71.92(12) . . ?
O9 Y1 O5 136.81(14) . . ?
O6 Y1 O2 145.86(13) . . ?
O6 Y1 O9 82.82(13) . . ?
O6 Y1 O4 72.48(14) . . ?
O6 Y1 O7 141.58(13) . . ?
O6 Y1 O8 88.50(14) . . ?
O6 Y1 O5 71.47(13) . . ?
O3 Y1 O2 82.45(13) . . ?
O3 Y1 O9 144.41(13) . . ?
O3 Y1 O6 90.61(14) . . ?
O3 Y1 O4 72.33(13) . . ?
O3 Y1 O7 85.40(13) . . ?
O3 Y1 O8 143.12(13) . . ?
O3 Y1 O5 71.54(14) . . ?
O4 Y1 O2 73.56(13) . . ?
O7 Y1 O2 71.38(12) . . ?
O7 Y1 O9 120.55(12) . . ?
O7 Y1 O4 140.45(13) . . ?
O7 Y1 O8 73.01(13) . . ?
O7 Y1 O5 71.04(13) . . ?
O8 Y1 O2 116.63(13) . . ?
O8 Y1 O4 141.18(13) . . ?
O8 Y1 O5 73.28(14) . . ?
O5 Y1 O2 135.44(13) . . ?
O5 Y1 O4 127.74(13) . . ?
O14 Co1 O13 85.90(15) . . ?
O14 Co1 N6 105.39(15) . . ?
O14 Co1 N7 174.67(15) . . ?
O13 Co1 N6 97.50(15) . . ?
O13 Co1 N7 89.02(16) . . ?
O11 Co1 O14 87.84(15) . . ?
O11 Co1 O13 91.60(15) . . ?
O11 Co1 O12 88.10(15) . . ?
O11 Co1 N6 164.38(16) . . ?
O11 Co1 N7 90.68(16) . . ?
O12 Co1 O14 86.89(15) . . ?
O12 Co1 O13 172.79(15) . . ?
O12 Co1 N6 84.44(15) . . ?
O12 Co1 N7 98.18(16) . . ?
N6 Co1 N7 76.87(16) . . ?
C52 O14 Co1 124.2(3) . . ?
C50 O13 Co1 123.5(4) . . ?
N2 O2 Y1 136.4(3) . . ?
N3 O9 Y1 139.7(3) . . ?
C45 O11 Co1 125.6(3) . . ?
C47 O12 Co1 125.3(3) . . ?
C16 O6 Y1 136.7(4) . . ?
C9 O3 Y1 133.1(4) . . ?
C11 O4 Y1 130.2(4) . . ?
C19 O7 Y1 130.9(4) . . ?
C21 O8 Y1 131.3(4) . . ?
C14 O5 Y1 134.8(4) . . ?
N5 N6 Co1 140.2(3) . . ?
C38 N6 Co1 114.7(3) . . ?
C38 N6 N5 104.8(4) . . ?
N6 N5 C34 122.0(4) . . ?
N6 N5 C36 111.0(4) . . ?
C36 N5 C34 126.7(4) . . ?
O2 N2 C7 126.1(4) . . ?
O2 N2 C5 119.9(4) . . ?
C7 N2 C5 113.9(4) . . ?
O1 N1 C7 125.6(4) . . ?
O1 N1 C2 121.4(4) . . ?
C7 N1 C2 112.6(4) . . ?
O9 N3 C29 127.3(4) . . ?
O9 N3 C24 119.3(4) . . ?
C29 N3 C24 113.2(4) . . ?
C43 N7 Co1 125.6(4) . . ?
C43 N7 C39 118.3(4) . . ?
C39 N7 Co1 116.1(3) . . ?
O10 N4 C29 125.4(4) . . ?
O10 N4 C27 122.1(4) . . ?
C29 N4 C27 111.9(4) . . ?
C33 C34 N5 117.3(4) . . ?
C33 C34 C35 122.6(5) . . ?
C35 C34 N5 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(5) . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 C7 118.8(4) . . ?
C33 C32 C7 121.3(5) . . ?
C31 C30 C29 117.5(4) . . ?
C35 C30 C31 120.6(5) . . ?
C35 C30 C29 121.6(4) . . ?
C34 C33 C32 118.9(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
O12 C47 C46 128.7(5) . . ?
O12 C47 C48 114.9(5) . . ?
C46 C47 C48 116.2(5) . . ?
N2 C7 N1 108.4(4) . . ?
N2 C7 C32 126.2(4) . . ?
N1 C7 C32 125.4(4) . . ?
N6 C38 C39 117.9(4) . . ?
N6 C38 C37 111.5(4) . . ?
C37 C38 C39 130.6(5) . . ?
O11 C45 C46 128.4(5) . . ?
O11 C45 C44 113.3(5) . . ?
C46 C45 C44 118.3(5) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C34 C35 H35 121.2 . . ?
C30 C35 C34 117.6(4) . . ?
C30 C35 H35 121.2 . . ?
C47 C46 H46 118.9 . . ?
C45 C46 C47 122.2(5) . . ?
C45 C46 H46 118.9 . . ?
C42 C41 H41 120.5 . . ?
C42 C41 C40 119.0(5) . . ?
C40 C41 H41 120.5 . . ?
O6 C16 C15 127.2(5) . . ?
O6 C16 C17 113.4(5) . . ?
C15 C16 C17 119.4(5) . . ?
N3 C29 N4 108.4(4) . . ?
N3 C29 C30 125.1(4) . . ?
N4 C29 C30 126.3(4) . . ?
N7 C43 H43 118.9 . . ?
N7 C43 C42 122.1(5) . . ?
C42 C43 H43 118.9 . . ?
N5 C36 H36 126.1 . . ?
N5 C36 C37 107.9(5) . . ?
C37 C36 H36 126.1 . . ?
N7 C39 C38 114.4(4) . . ?
N7 C39 C40 122.4(5) . . ?
C40 C39 C38 123.3(5) . . ?
O7 C19 C20 128.3(5) . . ?
O7 C19 C18 113.3(5) . . ?
C20 C19 C18 118.3(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
O5 C14 C15 127.3(6) . . ?
O5 C14 C13 114.0(5) . . ?
C15 C14 C13 118.7(5) . . ?
F12 C17 F10 107.2(5) . . ?
F12 C17 C16 111.4(5) . . ?
F11 C17 F12 107.7(5) . . ?
F11 C17 F10 107.5(5) . . ?
F11 C17 C16 114.2(5) . . ?
F10 C17 C16 108.7(5) . . ?
O13 C50 C51 129.6(5) . . ?
O13 C50 C49 112.8(5) . . ?
C51 C50 C49 117.5(5) . . ?
O3 C9 C10 128.1(6) . . ?
O3 C9 C8 112.8(5) . . ?
C10 C9 C8 119.1(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
O14 C52 C53 113.5(5) . . ?
O14 C52 C51 127.7(5) . . ?
C51 C52 C53 118.8(5) . . ?
N2 C5 C4 106.0(5) . . ?
N2 C5 C2 101.0(4) . . ?
N2 C5 C6 108.9(5) . . ?
C4 C5 C2 114.3(5) . . ?
C6 C5 C4 110.3(5) . . ?
C6 C5 C2 115.4(5) . . ?
C38 C37 H37 127.6 . . ?
C36 C37 C38 104.7(5) . . ?
C36 C37 H37 127.6 . . ?
N3 C24 C27 100.2(4) . . ?
N3 C24 C23 106.2(4) . . ?
C23 C24 C27 112.8(5) . . ?
C25 C24 N3 109.7(5) . . ?
C25 C24 C27 116.7(5) . . ?
C25 C24 C23 110.3(5) . . ?
F28 C53 C52 112.9(5) . . ?
F30 C53 F28 106.9(5) . . ?
F30 C53 F29 108.2(5) . . ?
F30 C53 C52 111.5(5) . . ?
F29 C53 F28 107.1(5) . . ?
F29 C53 C52 110.0(5) . . ?
N1 C2 C5 101.7(4) . . ?
N1 C2 C1 109.1(5) . . ?
N1 C2 C3 106.2(5) . . ?
C1 C2 C5 114.6(5) . . ?
C1 C2 C3 109.7(5) . . ?
C3 C2 C5 114.7(5) . . ?
N4 C27 C24 100.7(4) . . ?
N4 C27 C28 105.5(5) . . ?
C26 C27 N4 109.7(5) . . ?
C26 C27 C24 116.4(5) . . ?
C26 C27 C28 110.0(5) . . ?
C28 C27 C24 113.6(5) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 C41 118.4(5) . . ?
C39 C40 H40 120.8 . . ?
O4 C11 C12 115.6(5) . . ?
O4 C11 C10 127.2(5) . . ?
C10 C11 C12 117.0(5) . . ?
C50 C51 C52 121.2(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F16 C22 F18 109.2(6) . . ?
F16 C22 F17 106.5(6) . . ?
F16 C22 C21 114.2(6) . . ?
F18 C22 C21 111.0(5) . . ?
F17 C22 F18 104.5(6) . . ?
F17 C22 C21 110.9(6) . . ?
F21 C44 F20 105.7(5) . . ?
F21 C44 C45 115.9(5) . . ?
F20 C44 C45 109.8(5) . . ?
F19 C44 F21 108.4(6) . . ?
F19 C44 F20 105.5(6) . . ?
F19 C44 C45 110.9(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 . . ?
F23 C48 F24 105.0(6) . . ?
F23 C48 C47 113.3(5) . . ?
F24 C48 C47 113.0(6) . . ?
F22 C48 F23 107.5(6) . . ?
F22 C48 F24 107.2(6) . . ?
F22 C48 C47 110.5(5) . . ?
O8 C21 C22 113.8(5) . . ?
O8 C21 C20 128.2(5) . . ?
C20 C21 C22 118.0(5) . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F27 C49 C50 111.5(5) . . ?
F25 C49 F27 105.9(6) . . ?
F25 C49 C50 111.4(6) . . ?
F26 C49 F27 106.2(6) . . ?
F26 C49 F25 107.6(6) . . ?
F26 C49 C50 113.8(6) . . ?
F15 C18 F13 107.4(6) . . ?
F15 C18 C19 112.6(6) . . ?
F13 C18 C19 109.3(6) . . ?
F14 C18 F15 108.8(6) . . ?
F14 C18 F13 107.0(6) . . ?
F14 C18 C19 111.7(5) . . ?
F8 C13 F9 105.6(6) . . ?
F8 C13 C14 114.3(6) . . ?
F9 C13 C14 110.2(6) . . ?
F7 C13 F8 108.5(6) . . ?
F7 C13 F9 105.7(6) . . ?
F7 C13 C14 112.0(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F4 C12 F6 107.9(6) . . ?
F4 C12 F5 106.2(7) . . ?
F4 C12 C11 112.0(6) . . ?
F6 C12 C11 112.3(6) . . ?
F5 C12 F6 106.5(7) . . ?
F5 C12 C11 111.6(6) . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
F2 C8 C9 111.5(5) . . ?
F3 C8 F2 108.4(6) . . ?
F3 C8 F1 105.6(6) . . ?
F3 C8 C9 113.7(6) . . ?
F1 C8 F2 105.7(6) . . ?
F1 C8 C9 111.5(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl2 C54 Cl1 112.1(4) . . ?
Cl2 C54 H54A 109.2 . . ?
Cl2 C54 H54B 109.2 . . ?
Cl1 C54 H54A 109.2 . . ?
Cl1 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O2 N2 C7 -63.2(7) . . . . ?
Y1 O2 N2 C5 112.4(5) . . . . ?
Y1 O9 N3 C29 69.0(7) . . . . ?
Y1 O9 N3 C24 -105.3(5) . . . . ?
Y1 O6 C16 C15 13.5(9) . . . . ?
Y1 O6 C16 C17 -164.4(4) . . . . ?
Y1 O3 C9 C10 20.2(10) . . . . ?
Y1 O3 C9 C8 -160.7(4) . . . . ?
Y1 O4 C11 C12 161.0(4) . . . . ?
Y1 O4 C11 C10 -23.1(9) . . . . ?
Y1 O7 C19 C20 -25.8(8) . . . . ?
Y1 O7 C19 C18 155.4(4) . . . . ?
Y1 O8 C21 C22 -162.4(4) . . . . ?
Y1 O8 C21 C20 16.4(9) . . . . ?
Y1 O5 C14 C15 -14.0(9) . . . . ?
Y1 O5 C14 C13 167.6(4) . . . . ?
Co1 O14 C52 C53 -158.9(3) . . . . ?
Co1 O14 C52 C51 22.1(8) . . . . ?
Co1 O13 C50 C51 -13.7(8) . . . . ?
Co1 O13 C50 C49 167.7(4) . . . . ?
Co1 O11 C45 C46 4.5(8) . . . . ?
Co1 O11 C45 C44 -177.4(4) . . . . ?
Co1 O12 C47 C46 -11.5(8) . . . . ?
Co1 O12 C47 C48 174.9(4) . . . . ?
Co1 N6 N5 C34 11.0(7) . . . . ?
Co1 N6 N5 C36 -173.9(4) . . . . ?
Co1 N6 C38 C39 -4.6(6) . . . . ?
Co1 N6 C38 C37 175.5(3) . . . . ?
Co1 N7 C43 C42 179.0(4) . . . . ?
Co1 N7 C39 C38 0.1(6) . . . . ?
Co1 N7 C39 C40 -179.3(4) . . . . ?
F16 C22 C21 O8 -173.8(6) . . . . ?
F16 C22 C21 C20 7.3(9) . . . . ?
F18 C22 C21 O8 -49.9(8) . . . . ?
F18 C22 C21 C20 131.2(6) . . . . ?
F17 C22 C21 O8 65.9(7) . . . . ?
F17 C22 C21 C20 -113.1(7) . . . . ?
O14 C52 C53 F28 -175.9(5) . . . . ?
O14 C52 C53 F30 -55.5(6) . . . . ?
O14 C52 C53 F29 64.6(6) . . . . ?
O14 C52 C51 C50 1.0(9) . . . . ?
O13 C50 C51 C52 -5.7(10) . . . . ?
O13 C50 C49 F27 55.2(8) . . . . ?
O13 C50 C49 F25 -62.9(7) . . . . ?
O13 C50 C49 F26 175.3(6) . . . . ?
O2 N2 C7 N1 -179.9(4) . . . . ?
O2 N2 C7 C32 1.9(8) . . . . ?
O2 N2 C5 C4 -69.3(6) . . . . ?
O2 N2 C5 C2 171.3(4) . . . . ?
O2 N2 C5 C6 49.4(7) . . . . ?
O9 N3 C29 N4 178.7(4) . . . . ?
O9 N3 C29 C30 -5.9(8) . . . . ?
O9 N3 C24 C27 -166.0(4) . . . . ?
O9 N3 C24 C23 76.5(6) . . . . ?
O9 N3 C24 C25 -42.7(7) . . . . ?
O11 C45 C46 C47 4.8(9) . . . . ?
O11 C45 C44 F21 -171.1(5) . . . . ?
O11 C45 C44 F20 69.3(6) . . . . ?
O11 C45 C44 F19 -46.9(8) . . . . ?
O12 C47 C46 C45 -0.8(9) . . . . ?
O12 C47 C48 F23 -30.0(8) . . . . ?
O12 C47 C48 F24 -149.2(5) . . . . ?
O12 C47 C48 F22 90.7(7) . . . . ?
O6 C16 C17 F12 -48.9(7) . . . . ?
O6 C16 C17 F11 -171.2(5) . . . . ?
O6 C16 C17 F10 68.9(6) . . . . ?
O3 C9 C10 C11 2.5(11) . . . . ?
O3 C9 C8 F2 -61.5(7) . . . . ?
O3 C9 C8 F3 175.7(6) . . . . ?
O3 C9 C8 F1 56.4(7) . . . . ?
O4 C11 C12 F4 88.6(8) . . . . ?
O4 C11 C12 F6 -149.7(6) . . . . ?
O4 C11 C12 F5 -30.2(9) . . . . ?
O4 C11 C10 C9 0.0(11) . . . . ?
O7 C19 C20 C21 1.1(9) . . . . ?
O7 C19 C18 F15 -177.1(6) . . . . ?
O7 C19 C18 F13 63.7(7) . . . . ?
O7 C19 C18 F14 -54.5(8) . . . . ?
O8 C21 C20 C19 3.7(10) . . . . ?
O5 C14 C13 F8 -164.3(6) . . . . ?
O5 C14 C13 F9 77.0(7) . . . . ?
O5 C14 C13 F7 -40.4(8) . . . . ?
O10 N4 C29 N3 178.9(5) . . . . ?
O10 N4 C29 C30 3.5(8) . . . . ?
O10 N4 C27 C26 -44.4(7) . . . . ?
O10 N4 C27 C24 -167.6(5) . . . . ?
O10 N4 C27 C28 74.0(6) . . . . ?
O1 N1 C7 N2 179.6(5) . . . . ?
O1 N1 C7 C32 -2.1(9) . . . . ?
O1 N1 C2 C5 172.8(5) . . . . ?
O1 N1 C2 C1 51.3(7) . . . . ?
O1 N1 C2 C3 -66.9(7) . . . . ?
N6 N5 C34 C33 125.6(5) . . . . ?
N6 N5 C34 C35 -57.3(6) . . . . ?
N6 N5 C36 C37 1.6(6) . . . . ?
N6 C38 C39 N7 3.0(7) . . . . ?
N6 C38 C39 C40 -177.6(5) . . . . ?
N6 C38 C37 C36 0.1(6) . . . . ?
N5 N6 C38 C39 -179.2(4) . . . . ?
N5 N6 C38 C37 0.9(6) . . . . ?
N5 C34 C33 C32 -179.3(4) . . . . ?
N5 C34 C35 C30 -179.3(4) . . . . ?
N5 C36 C37 C38 -1.0(6) . . . . ?
N2 C5 C2 N1 14.7(5) . . . . ?
N2 C5 C2 C1 132.3(5) . . . . ?
N2 C5 C2 C3 -99.4(5) . . . . ?
N3 C24 C27 N4 -21.6(5) . . . . ?
N3 C24 C27 C26 -140.0(5) . . . . ?
N3 C24 C27 C28 90.8(5) . . . . ?
N7 C43 C42 C41 -0.7(9) . . . . ?
N7 C39 C40 C41 1.0(8) . . . . ?
C34 N5 C36 C37 176.4(5) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C31 C32 C7 N2 -27.6(8) . . . . ?
C31 C32 C7 N1 154.4(5) . . . . ?
C31 C30 C35 C34 -2.8(7) . . . . ?
C31 C30 C29 N3 27.2(7) . . . . ?
C31 C30 C29 N4 -158.2(5) . . . . ?
C32 C31 C30 C35 6.5(7) . . . . ?
C32 C31 C30 C29 -167.9(4) . . . . ?
C30 C31 C32 C33 -5.1(7) . . . . ?
C30 C31 C32 C7 174.0(4) . . . . ?
C33 C34 C35 C30 -2.3(7) . . . . ?
C33 C32 C7 N2 151.5(5) . . . . ?
C33 C32 C7 N1 -26.4(8) . . . . ?
C7 N2 C5 C4 106.9(5) . . . . ?
C7 N2 C5 C2 -12.6(6) . . . . ?
C7 N2 C5 C6 -134.4(5) . . . . ?
C7 N1 C2 C5 -14.2(6) . . . . ?
C7 N1 C2 C1 -135.7(5) . . . . ?
C7 N1 C2 C3 106.1(5) . . . . ?
C7 C32 C33 C34 -179.0(5) . . . . ?
C38 N6 N5 C34 -176.6(4) . . . . ?
C38 N6 N5 C36 -1.5(6) . . . . ?
C38 C39 C40 C41 -178.4(5) . . . . ?
C15 C16 C17 F12 133.0(6) . . . . ?
C15 C16 C17 F11 10.8(8) . . . . ?
C15 C16 C17 F10 -109.2(6) . . . . ?
C15 C14 C13 F8 17.0(9) . . . . ?
C15 C14 C13 F9 -101.7(7) . . . . ?
C15 C14 C13 F7 141.0(7) . . . . ?
C35 C34 C33 C32 3.6(8) . . . . ?
C35 C30 C29 N3 -147.2(5) . . . . ?
C35 C30 C29 N4 27.5(8) . . . . ?
C46 C47 C48 F23 155.6(6) . . . . ?
C46 C47 C48 F24 36.4(8) . . . . ?
C46 C47 C48 F22 -83.7(7) . . . . ?
C46 C45 C44 F21 7.3(8) . . . . ?
C46 C45 C44 F20 -112.3(6) . . . . ?
C46 C45 C44 F19 131.5(6) . . . . ?
C16 C15 C14 O5 1.3(10) . . . . ?
C16 C15 C14 C13 179.7(5) . . . . ?
C29 N3 C24 C27 18.9(6) . . . . ?
C29 N3 C24 C23 -98.6(5) . . . . ?
C29 N3 C24 C25 142.2(5) . . . . ?
C29 N4 C27 C26 143.8(5) . . . . ?
C29 N4 C27 C24 20.6(6) . . . . ?
C29 N4 C27 C28 -97.8(5) . . . . ?
C29 C30 C35 C34 171.4(4) . . . . ?
C43 N7 C39 C38 179.1(5) . . . . ?
C43 N7 C39 C40 -0.3(8) . . . . ?
C36 N5 C34 C33 -48.7(7) . . . . ?
C36 N5 C34 C35 128.4(6) . . . . ?
C39 N7 C43 C42 0.2(8) . . . . ?
C39 C38 C37 C36 -179.8(5) . . . . ?
C14 C15 C16 O6 -0.6(9) . . . . ?
C14 C15 C16 C17 177.1(5) . . . . ?
C4 C5 C2 N1 -98.6(5) . . . . ?
C4 C5 C2 C1 19.0(7) . . . . ?
C4 C5 C2 C3 147.3(5) . . . . ?
C42 C41 C40 C39 -1.5(8) . . . . ?
C5 N2 C7 N1 4.2(6) . . . . ?
C5 N2 C7 C32 -174.0(5) . . . . ?
C37 C38 C39 N7 -177.1(5) . . . . ?
C37 C38 C39 C40 2.4(9) . . . . ?
C24 N3 C29 N4 -6.7(6) . . . . ?
C24 N3 C29 C30 168.7(5) . . . . ?
C53 C52 C51 C50 -177.9(5) . . . . ?
C2 N1 C7 N2 7.0(6) . . . . ?
C2 N1 C7 C32 -174.8(5) . . . . ?
C27 N4 C29 N3 -9.7(6) . . . . ?
C27 N4 C29 C30 175.0(5) . . . . ?
C40 C41 C42 C43 1.4(8) . . . . ?
C51 C50 C49 F27 -123.6(6) . . . . ?
C51 C50 C49 F25 118.3(6) . . . . ?
C51 C50 C49 F26 -3.5(9) . . . . ?
C51 C52 C53 F28 3.2(7) . . . . ?
C51 C52 C53 F30 123.6(5) . . . . ?
C51 C52 C53 F29 -116.4(6) . . . . ?
C23 C24 C27 N4 91.0(5) . . . . ?
C23 C24 C27 C26 -27.5(7) . . . . ?
C23 C24 C27 C28 -156.7(5) . . . . ?
C22 C21 C20 C19 -177.6(6) . . . . ?
C44 C45 C46 C47 -173.3(5) . . . . ?
C48 C47 C46 C45 172.7(5) . . . . ?
C20 C19 C18 F15 3.9(9) . . . . ?
C20 C19 C18 F13 -115.3(6) . . . . ?
C20 C19 C18 F14 126.6(6) . . . . ?
C25 C24 C27 N4 -139.8(5) . . . . ?
C25 C24 C27 C26 101.7(7) . . . . ?
C25 C24 C27 C28 -27.5(7) . . . . ?
C49 C50 C51 C52 172.9(5) . . . . ?
C18 C19 C20 C21 179.8(6) . . . . ?
C12 C11 C10 C9 175.8(6) . . . . ?
C10 C9 C8 F2 117.7(7) . . . . ?
C10 C9 C8 F3 -5.1(10) . . . . ?
C10 C9 C8 F1 -124.4(7) . . . . ?
C10 C11 C12 F4 -87.6(8) . . . . ?
C10 C11 C12 F6 34.0(9) . . . . ?
C10 C11 C12 F5 153.5(7) . . . . ?
C8 C9 C10 C11 -176.5(6) . . . . ?
C6 C5 C2 N1 131.9(5) . . . . ?
C6 C5 C2 C1 -110.6(6) . . . . ?
C6 C5 C2 C3 17.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hoco
_database_code_depnum_ccdc_archive 'CCDC 1959312'
loop_
_audit_author_name
_audit_author_address
'Lu Xi'
;Nankai university
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Co F30 Ho N7 O14, C H2 Cl2'
_chemical_formula_sum            'C54 H40 Cl2 Co F30 Ho N7 O14'
_chemical_formula_weight         1875.69
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1364(3)
_cell_length_b                   13.2997(3)
_cell_length_c                   23.2102(6)
_cell_angle_alpha                91.971(2)
_cell_angle_beta                 104.109(2)
_cell_angle_gamma                105.537(2)
_cell_volume                     3480.60(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2084
_cell_measurement_theta_min      2.9249
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28291
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9809
_reflns_number_total             12266
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.010
_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)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_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:
 C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C31(H31), C36(H36), C35(H35), C46(H46), C40(H40), C41(H41),
 C37(H37), C15(H15), C42(H42), C43(H43), C20(H20), C51(H51), C10(H10)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.13440(2) 0.25923(2) 0.34547(2) 0.02218(7) Uani 1 1 d . . . . .
Co1 Co 0.40645(5) 0.68032(4) 0.09478(3) 0.02223(14) Uani 1 1 d . . . . .
F12 F 0.1849(3) 0.4427(2) 0.54216(12) 0.0439(7) Uani 1 1 d . . . . .
F28 F -0.0147(2) 0.7146(2) 0.10749(13) 0.0438(7) Uani 1 1 d . . . . .
F30 F 0.0744(2) 0.6423(2) 0.17847(12) 0.0384(7) Uani 1 1 d . . . . .
F21 F 0.4887(3) 1.09586(19) 0.13874(13) 0.0478(8) Uani 1 1 d . . . . .
F29 F 0.1476(3) 0.8052(2) 0.16933(13) 0.0440(7) Uani 1 1 d . . . . .
F23 F 0.5864(3) 0.7490(2) 0.29809(13) 0.0508(9) Uani 1 1 d . . . . .
F20 F 0.3204(3) 1.0082(2) 0.08263(15) 0.0643(11) Uani 1 1 d . . . . .
F3 F -0.0535(3) -0.1225(2) 0.36031(15) 0.0554(9) Uani 1 1 d . . . . .
F11 F 0.2347(3) 0.3290(2) 0.59822(12) 0.0491(8) Uani 1 1 d . . . . .
F15 F 0.4579(3) 0.1031(3) 0.25955(17) 0.0695(11) Uani 1 1 d . . . . .
F27 F 0.1141(3) 0.5169(2) -0.08552(13) 0.0527(9) Uani 1 1 d . . . . .
F10 F 0.0597(3) 0.2932(2) 0.54022(13) 0.0486(8) Uani 1 1 d . . . . .
F13 F 0.2887(3) 0.0815(3) 0.19676(15) 0.0693(11) Uani 1 1 d . . . . .
F18 F 0.4991(3) 0.5451(2) 0.34406(16) 0.0596(10) Uani 1 1 d . . . . .
F24 F 0.5743(4) 0.9045(3) 0.30590(14) 0.0770(13) Uani 1 1 d . . . . .
F8 F 0.4075(3) 0.0831(3) 0.52678(15) 0.0624(10) Uani 1 1 d . . . . .
F19 F 0.4767(5) 1.0276(2) 0.05254(17) 0.0900(15) Uani 1 1 d . . . . .
F14 F 0.2999(3) 0.0080(2) 0.27688(18) 0.0736(11) Uani 1 1 d . . . . .
F16 F 0.6134(3) 0.4475(3) 0.3458(2) 0.0884(14) Uani 1 1 d . . . . .
F17 F 0.5497(3) 0.4705(3) 0.42025(17) 0.0763(12) Uani 1 1 d . . . . .
F9 F 0.5061(3) 0.1672(3) 0.47112(17) 0.0742(11) Uani 1 1 d . . . . .
F25 F 0.1735(4) 0.6773(3) -0.09838(14) 0.0812(14) Uani 1 1 d . . . . .
F1 F 0.0813(3) -0.0559(2) 0.44019(16) 0.0661(10) Uani 1 1 d . . . . .
F26 F 0.0068(4) 0.6177(4) -0.07939(16) 0.1001(16) Uani 1 1 d . . . . .
F5 F -0.1801(5) 0.3413(3) 0.4127(2) 0.1128(18) Uani 1 1 d . . . . .
F7 F 0.3634(4) 0.0323(3) 0.43453(18) 0.0933(16) Uani 1 1 d . . . . .
F2 F -0.0977(4) -0.0910(3) 0.4422(2) 0.0923(15) Uani 1 1 d . . . . .
F22 F 0.7152(3) 0.8730(3) 0.27584(16) 0.0831(14) Uani 1 1 d . . . . .
F6 F -0.2289(3) 0.2105(3) 0.45794(17) 0.0728(11) Uani 1 1 d . . . . .
F4 F -0.3082(4) 0.2067(5) 0.3672(2) 0.121(2) Uani 1 1 d . . . . .
O13 O 0.2833(3) 0.6267(2) 0.01296(13) 0.0283(7) Uani 1 1 d . . . . .
O2 O -0.0047(2) 0.2053(2) 0.24994(12) 0.0227(7) Uani 1 1 d . . . . .
O8 O 0.3177(3) 0.3779(2) 0.34715(13) 0.0276(7) Uani 1 1 d . . . . .
O6 O 0.1625(3) 0.3176(2) 0.44373(13) 0.0276(7) Uani 1 1 d . . . . .
O7 O 0.2180(3) 0.1797(2) 0.28358(13) 0.0248(7) Uani 1 1 d . . . . .
O9 O 0.1038(2) 0.4226(2) 0.32964(13) 0.0238(7) Uani 1 1 d . . . . .
O12 O 0.5108(3) 0.7326(2) 0.18061(13) 0.0260(7) Uani 1 1 d . . . . .
O11 O 0.4113(3) 0.8338(2) 0.08229(13) 0.0292(7) Uani 1 1 d . . . . .
O4 O -0.0547(3) 0.2545(2) 0.36002(14) 0.0286(7) Uani 1 1 d . . . . .
O14 O 0.2621(3) 0.6710(2) 0.12859(13) 0.0275(7) Uani 1 1 d . . . . .
O1 O 0.0831(3) 0.1639(2) 0.06939(14) 0.0366(8) Uani 1 1 d . . . . .
O5 O 0.2820(3) 0.1940(2) 0.40465(14) 0.0323(8) Uani 1 1 d . . . . .
O3 O 0.0472(3) 0.0916(2) 0.36305(14) 0.0297(7) Uani 1 1 d . . . . .
O10 O 0.3283(3) 0.7139(2) 0.26525(14) 0.0354(8) Uani 1 1 d . . . . .
N5 N 0.4266(3) 0.4544(2) 0.14251(16) 0.0217(8) Uani 1 1 d . . . . .
N6 N 0.4528(3) 0.5378(2) 0.11152(15) 0.0193(8) Uani 1 1 d . . . . .
N2 N -0.0049(3) 0.1657(3) 0.19814(16) 0.0226(8) Uani 1 1 d . . . . .
N7 N 0.5443(3) 0.6905(2) 0.05195(15) 0.0224(8) Uani 1 1 d . . . . .
N1 N 0.0366(3) 0.1452(3) 0.11290(16) 0.0257(9) Uani 1 1 d . . . . .
N4 N 0.2690(3) 0.6569(3) 0.29581(16) 0.0268(9) Uani 1 1 d . . . . .
N3 N 0.1652(3) 0.5180(3) 0.32618(16) 0.0234(8) Uani 1 1 d . . . . .
C7 C 0.0619(4) 0.2110(3) 0.16328(18) 0.0196(9) Uani 1 1 d . . . . .
C33 C 0.2470(4) 0.3358(3) 0.15368(18) 0.0207(9) Uani 1 1 d . . . . .
H33 H 0.2566 0.2858 0.1278 0.025 Uiso 1 1 calc R . . . .
C31 C 0.1365(4) 0.3888(3) 0.21553(17) 0.0193(9) Uani 1 1 d . . . . .
H31 H 0.0684 0.3760 0.2290 0.023 Uiso 1 1 calc R . . . .
C47 C 0.5301(4) 0.8213(3) 0.2070(2) 0.0265(10) Uani 1 1 d . . . . .
C34 C 0.3294(4) 0.4337(3) 0.16906(18) 0.0198(9) Uani 1 1 d . . . . .
C32 C 0.1500(4) 0.3136(3) 0.17753(18) 0.0206(9) Uani 1 1 d . . . . .
C38 C 0.5431(4) 0.5282(3) 0.09139(18) 0.0216(9) Uani 1 1 d . . . . .
C39 C 0.5942(4) 0.6102(3) 0.05654(18) 0.0217(10) Uani 1 1 d . . . . .
C36 C 0.4992(4) 0.3932(3) 0.1412(2) 0.0276(10) Uani 1 1 d . . . . .
H36 H 0.4975 0.3317 0.1592 0.033 Uiso 1 1 calc R . . . .
C35 C 0.3211(4) 0.5084(3) 0.20976(18) 0.0194(9) Uani 1 1 d . . . . .
H35 H 0.3785 0.5729 0.2206 0.023 Uiso 1 1 calc R . . . .
C46 C 0.5016(4) 0.9088(3) 0.1830(2) 0.0275(10) Uani 1 1 d . . . . .
H46 H 0.5180 0.9695 0.2085 0.033 Uiso 1 1 calc R . . . .
C45 C 0.4501(4) 0.9090(3) 0.1231(2) 0.0249(10) Uani 1 1 d . . . . .
C40 C 0.6840(4) 0.6065(3) 0.03133(19) 0.0248(10) Uani 1 1 d . . . . .
H40 H 0.7154 0.5498 0.0349 0.030 Uiso 1 1 calc R . . . .
C41 C 0.7271(4) 0.6884(3) 0.0006(2) 0.0289(11) Uani 1 1 d . . . . .
H41 H 0.7896 0.6886 -0.0160 0.035 Uiso 1 1 calc R . . . .
C30 C 0.2246(4) 0.4838(3) 0.23375(18) 0.0201(9) Uani 1 1 d . . . . .
C37 C 0.5749(4) 0.4381(3) 0.1086(2) 0.0282(10) Uani 1 1 d . . . . .
H37 H 0.6348 0.4140 0.0997 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2172(4) 0.5512(3) 0.28346(19) 0.0233(10) Uani 1 1 d . . . . .
C15 C 0.2857(4) 0.2312(3) 0.5052(2) 0.0301(11) Uani 1 1 d . . . . .
H15 H 0.3174 0.2201 0.5443 0.036 Uiso 1 1 calc R . . . .
C42 C 0.6761(4) 0.7704(3) -0.0054(2) 0.0288(11) Uani 1 1 d . . . . .
H42 H 0.7030 0.8260 -0.0264 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3247(4) 0.1894(3) 0.2861(2) 0.0265(10) Uani 1 1 d . . . . .
C5 C -0.0782(4) 0.0551(3) 0.1743(2) 0.0292(11) Uani 1 1 d . . . . .
C22 C 0.5200(4) 0.4569(4) 0.3612(3) 0.0424(13) Uani 1 1 d . . . . .
C52 C 0.1663(4) 0.6808(3) 0.1001(2) 0.0265(10) Uani 1 1 d . . . . .
C50 C 0.1811(4) 0.6385(3) 0.0003(2) 0.0299(11) Uani 1 1 d . . . . .
C43 C 0.5850(4) 0.7678(3) 0.0204(2) 0.0297(11) Uani 1 1 d . . . . .
H43 H 0.5499 0.8222 0.0158 0.036 Uiso 1 1 calc R . . . .
C48 C 0.6022(5) 0.8358(4) 0.2726(2) 0.0413(14) Uani 1 1 d . . . . .
C53 C 0.0917(4) 0.7104(4) 0.1385(2) 0.0330(12) Uani 1 1 d . . . . .
C2 C -0.0662(4) 0.0502(3) 0.1091(2) 0.0281(11) Uani 1 1 d . . . . .
C21 C 0.4094(4) 0.3635(3) 0.3378(2) 0.0296(11) Uani 1 1 d . . . . .
C9 C -0.0266(4) 0.0543(4) 0.3917(2) 0.0321(11) Uani 1 1 d . . . . .
C17 C 0.1737(4) 0.3399(3) 0.5450(2) 0.0314(11) Uani 1 1 d . . . . .
C16 C 0.2104(4) 0.2942(3) 0.4939(2) 0.0279(11) Uani 1 1 d . . . . .
C20 C 0.4226(4) 0.2743(3) 0.3101(2) 0.0325(11) Uani 1 1 d . . . . .
H20 H 0.4973 0.2720 0.3077 0.039 Uiso 1 1 calc R . . . .
C11 C -0.1137(4) 0.1975(4) 0.3901(2) 0.0325(11) Uani 1 1 d . . . . .
C44 C 0.4362(5) 1.0114(4) 0.0997(2) 0.0424(14) Uani 1 1 d . . . . .
C51 C 0.1204(4) 0.6683(3) 0.0378(2) 0.0328(12) Uani 1 1 d . . . . .
H51 H 0.0477 0.6802 0.0215 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3144(4) 0.1843(3) 0.4586(2) 0.0298(11) Uani 1 1 d . . . . .
C1 C -0.0356(5) -0.0454(3) 0.0882(2) 0.0382(13) Uani 1 1 d . . . . .
H1A H -0.0307 -0.0417 0.0476 0.057 Uiso 1 1 calc GR . . . .
H1B H -0.0961 -0.1076 0.0904 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.0392 -0.0477 0.1132 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.2343(4) 0.7022(3) 0.3465(2) 0.0331(11) Uani 1 1 d . . . . .
C24 C 0.1926(4) 0.6022(3) 0.3775(2) 0.0313(11) Uani 1 1 d . . . . .
C8 C -0.0256(5) -0.0546(4) 0.4093(3) 0.0424(13) Uani 1 1 d . . . . .
C6 C -0.2028(5) 0.0415(4) 0.1806(3) 0.0505(15) Uani 1 1 d . . . . .
H6A H -0.2001 0.0527 0.2220 0.076 Uiso 1 1 calc GR . . . .
H6B H -0.2513 -0.0282 0.1647 0.076 Uiso 1 1 calc GR . . . .
H6C H -0.2358 0.0916 0.1590 0.076 Uiso 1 1 calc GR . . . .
C23 C 0.2918(5) 0.5822(4) 0.4264(2) 0.0409(13) Uani 1 1 d . . . . .
H23A H 0.2668 0.5120 0.4368 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.3096 0.6313 0.4610 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.3613 0.5907 0.4121 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.3978(5) 0.1151(4) 0.4727(2) 0.0425(14) Uani 1 1 d . . . . .
C28 C 0.1345(5) 0.7495(4) 0.3183(3) 0.0520(15) Uani 1 1 d . . . . .
H28A H 0.1616 0.8008 0.2929 0.078 Uiso 1 1 calc GR . . . .
H28B H 0.1119 0.7824 0.3492 0.078 Uiso 1 1 calc GR . . . .
H28C H 0.0675 0.6950 0.2950 0.078 Uiso 1 1 calc GR . . . .
C3 C -0.1706(5) 0.0681(4) 0.0623(2) 0.0434(14) Uani 1 1 d . . . . .
H3A H -0.1883 0.1297 0.0756 0.065 Uiso 1 1 calc GR . . . .
H3B H -0.2388 0.0084 0.0571 0.065 Uiso 1 1 calc GR . . . .
H3C H -0.1502 0.0773 0.0251 0.065 Uiso 1 1 calc GR . . . .
C4 C -0.0193(5) -0.0164(3) 0.2130(2) 0.0441(14) Uani 1 1 d . . . . .
H4A H 0.0604 -0.0049 0.2098 0.066 Uiso 1 1 calc GR . . . .
H4B H -0.0633 -0.0883 0.1998 0.066 Uiso 1 1 calc GR . . . .
H4C H -0.0180 -0.0008 0.2539 0.066 Uiso 1 1 calc GR . . . .
C12 C -0.2098(5) 0.2391(5) 0.4063(3) 0.0487(14) Uani 1 1 d . . . . .
C25 C 0.0847(5) 0.5920(4) 0.3999(2) 0.0488(15) Uani 1 1 d . . . . .
H25A H 0.0203 0.5974 0.3677 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.1012 0.6470 0.4313 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.0634 0.5251 0.4149 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.3443(5) 0.0940(4) 0.2548(3) 0.0435(14) Uani 1 1 d . . . . .
C10 C -0.1040(5) 0.1014(4) 0.4081(2) 0.0404(13) Uani 1 1 d . . . . .
H10 H -0.1509 0.0678 0.4320 0.048 Uiso 1 1 calc R . . . .
C49 C 0.1176(5) 0.6132(4) -0.0658(2) 0.0445(14) Uani 1 1 d . . . . .
C26 C 0.3392(5) 0.7877(4) 0.3844(2) 0.0492(15) Uani 1 1 d . . . . .
H26A H 0.4063 0.7608 0.3961 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.3197 0.8105 0.4194 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.3578 0.8460 0.3617 0.074 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.87550(14) 0.49057(12) 0.22862(7) 0.0608(4) Uani 1 1 d . . . . .
Cl2 Cl 0.71483(14) 0.28495(12) 0.23008(8) 0.0696(5) Uani 1 1 d . . . . .
C54 C 0.8151(5) 0.3988(4) 0.2725(3) 0.0508(15) Uani 1 1 d . . . . .
H54A H 0.7748 0.4305 0.2960 0.061 Uiso 1 1 calc R . . . .
H54B H 0.8787 0.3799 0.2999 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ho1 O2 2.387(3) . ?
Ho1 O8 2.348(3) . ?
Ho1 O6 2.297(3) . ?
Ho1 O7 2.323(3) . ?
Ho1 O9 2.327(3) . ?
Ho1 O4 2.385(3) . ?
Ho1 O5 2.359(3) . ?
Ho1 O3 2.295(3) . ?
Co1 O13 2.074(3) . ?
Co1 O12 2.064(3) . ?
Co1 O11 2.059(3) . ?
Co1 O14 2.064(3) . ?
Co1 N6 2.139(3) . ?
Co1 N7 2.123(4) . ?
F12 C17 1.342(5) . ?
F28 C53 1.333(5) . ?
F30 C53 1.332(5) . ?
F21 C44 1.325(5) . ?
F29 C53 1.343(5) . ?
F23 C48 1.305(6) . ?
F20 C44 1.352(6) . ?
F3 C8 1.341(6) . ?
F11 C17 1.311(5) . ?
F15 C18 1.329(6) . ?
F27 C49 1.331(6) . ?
F10 C17 1.331(5) . ?
F13 C18 1.333(6) . ?
F18 C22 1.320(6) . ?
F24 C48 1.338(7) . ?
F8 C13 1.328(6) . ?
F19 C44 1.307(6) . ?
F14 C18 1.307(6) . ?
F16 C22 1.304(6) . ?
F17 C22 1.322(6) . ?
F9 C13 1.321(6) . ?
F25 C49 1.320(7) . ?
F1 C8 1.325(6) . ?
F26 C49 1.323(7) . ?
F5 C12 1.303(6) . ?
F7 C13 1.295(6) . ?
F2 C8 1.308(6) . ?
F22 C48 1.309(6) . ?
F6 C12 1.325(6) . ?
F4 C12 1.266(7) . ?
O13 C50 1.256(5) . ?
O2 N2 1.295(4) . ?
O8 C21 1.246(5) . ?
O6 C16 1.258(5) . ?
O7 C19 1.253(5) . ?
O9 N3 1.304(4) . ?
O12 C47 1.247(5) . ?
O11 C45 1.260(5) . ?
O4 C11 1.251(5) . ?
O14 C52 1.233(5) . ?
O1 N1 1.273(5) . ?
O5 C14 1.239(5) . ?
O3 C9 1.251(6) . ?
O10 N4 1.261(5) . ?
N5 N6 1.352(4) . ?
N5 C34 1.429(6) . ?
N5 C36 1.354(6) . ?
N6 C38 1.326(6) . ?
N2 C7 1.329(5) . ?
N2 C5 1.505(5) . ?
N7 C39 1.356(5) . ?
N7 C43 1.338(5) . ?
N1 C7 1.356(5) . ?
N1 C2 1.501(5) . ?
N4 C29 1.366(5) . ?
N4 C27 1.500(6) . ?
N3 C29 1.328(6) . ?
N3 C24 1.516(5) . ?
C7 C32 1.460(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(5) . ?
C33 C32 1.386(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C31 C30 1.391(5) . ?
C47 C46 1.397(6) . ?
C47 C48 1.538(6) . ?
C34 C35 1.387(6) . ?
C38 C39 1.473(6) . ?
C38 C37 1.397(6) . ?
C39 C40 1.367(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.359(6) . ?
C35 H35 0.9300 . ?
C35 C30 1.384(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.377(6) . ?
C45 C44 1.519(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(6) . ?
C30 C29 1.471(6) . ?
C37 H37 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.383(6) . ?
C15 C14 1.391(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(7) . ?
C19 C20 1.383(6) . ?
C19 C18 1.542(6) . ?
C5 C2 1.554(6) . ?
C5 C6 1.518(7) . ?
C5 C4 1.527(7) . ?
C22 C21 1.531(6) . ?
C52 C53 1.527(7) . ?
C52 C51 1.403(6) . ?
C50 C51 1.379(7) . ?
C50 C49 1.519(7) . ?
C43 H43 0.9300 . ?
C2 C1 1.514(6) . ?
C2 C3 1.533(6) . ?
C21 C20 1.395(6) . ?
C9 C8 1.521(7) . ?
C9 C10 1.375(7) . ?
C17 C16 1.527(7) . ?
C20 H20 0.9300 . ?
C11 C12 1.534(7) . ?
C11 C10 1.384(7) . ?
C51 H51 0.9300 . ?
C14 C13 1.530(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C27 C24 1.558(7) . ?
C27 C28 1.529(7) . ?
C27 C26 1.516(6) . ?
C24 C23 1.527(7) . ?
C24 C25 1.498(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl1 C54 1.741(6) . ?
Cl2 C54 1.752(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
_geom_angle_publ_flag
O8 Ho1 O2 116.40(10) . . ?
O8 Ho1 O4 141.19(10) . . ?
O8 Ho1 O5 73.28(10) . . ?
O6 Ho1 O2 145.80(10) . . ?
O6 Ho1 O8 88.93(11) . . ?
O6 Ho1 O7 141.72(10) . . ?
O6 Ho1 O9 82.73(10) . . ?
O6 Ho1 O4 72.31(10) . . ?
O6 Ho1 O5 71.73(11) . . ?
O7 Ho1 O2 71.17(10) . . ?
O7 Ho1 O8 73.15(10) . . ?
O7 Ho1 O9 121.07(10) . . ?
O7 Ho1 O4 140.25(10) . . ?
O7 Ho1 O5 70.80(11) . . ?
O9 Ho1 O2 83.82(9) . . ?
O9 Ho1 O8 72.17(10) . . ?
O9 Ho1 O4 71.96(10) . . ?
O9 Ho1 O5 136.97(10) . . ?
O4 Ho1 O2 73.64(10) . . ?
O5 Ho1 O2 135.19(10) . . ?
O5 Ho1 O4 127.99(11) . . ?
O3 Ho1 O2 82.60(10) . . ?
O3 Ho1 O8 143.16(11) . . ?
O3 Ho1 O6 90.21(11) . . ?
O3 Ho1 O7 85.27(10) . . ?
O3 Ho1 O9 144.07(11) . . ?
O3 Ho1 O4 72.33(10) . . ?
O3 Ho1 O5 71.52(11) . . ?
O13 Co1 N6 97.65(12) . . ?
O13 Co1 N7 89.22(13) . . ?
O12 Co1 O13 172.69(13) . . ?
O12 Co1 O11 88.11(11) . . ?
O12 Co1 O14 86.96(12) . . ?
O12 Co1 N6 84.35(12) . . ?
O12 Co1 N7 98.09(13) . . ?
O11 Co1 O13 91.57(11) . . ?
O11 Co1 O14 87.52(12) . . ?
O11 Co1 N6 164.25(13) . . ?
O11 Co1 N7 90.67(13) . . ?
O14 Co1 O13 85.73(12) . . ?
O14 Co1 N6 105.82(12) . . ?
O14 Co1 N7 174.58(12) . . ?
N7 Co1 N6 76.77(13) . . ?
C50 O13 Co1 123.8(3) . . ?
N2 O2 Ho1 136.5(2) . . ?
C21 O8 Ho1 131.2(3) . . ?
C16 O6 Ho1 136.4(3) . . ?
C19 O7 Ho1 130.0(3) . . ?
N3 O9 Ho1 138.8(2) . . ?
C47 O12 Co1 125.5(3) . . ?
C45 O11 Co1 124.9(3) . . ?
C11 O4 Ho1 129.8(3) . . ?
C52 O14 Co1 124.9(3) . . ?
C14 O5 Ho1 134.6(3) . . ?
C9 O3 Ho1 133.2(3) . . ?
N6 N5 C34 122.4(3) . . ?
N6 N5 C36 111.0(4) . . ?
C36 N5 C34 126.5(3) . . ?
N5 N6 Co1 139.7(3) . . ?
C38 N6 Co1 114.7(3) . . ?
C38 N6 N5 105.2(3) . . ?
O2 N2 C7 126.2(3) . . ?
O2 N2 C5 120.3(3) . . ?
C7 N2 C5 113.3(3) . . ?
C39 N7 Co1 116.5(3) . . ?
C43 N7 Co1 126.0(3) . . ?
C43 N7 C39 117.5(4) . . ?
O1 N1 C7 125.7(3) . . ?
O1 N1 C2 121.3(3) . . ?
C7 N1 C2 112.5(4) . . ?
O10 N4 C29 125.5(4) . . ?
O10 N4 C27 122.2(3) . . ?
C29 N4 C27 111.9(4) . . ?
O9 N3 C29 127.1(3) . . ?
O9 N3 C24 119.6(3) . . ?
C29 N3 C24 113.1(3) . . ?
N2 C7 N1 108.8(3) . . ?
N2 C7 C32 125.6(4) . . ?
N1 C7 C32 125.6(4) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
O12 C47 C46 127.9(4) . . ?
O12 C47 C48 114.4(4) . . ?
C46 C47 C48 117.5(4) . . ?
C33 C34 N5 117.2(4) . . ?
C35 C34 N5 120.6(3) . . ?
C35 C34 C33 122.2(4) . . ?
C33 C32 C7 120.7(4) . . ?
C31 C32 C7 119.3(4) . . ?
C31 C32 C33 119.9(4) . . ?
N6 C38 C39 118.1(4) . . ?
N6 C38 C37 111.4(4) . . ?
C37 C38 C39 130.5(4) . . ?
N7 C39 C38 113.8(4) . . ?
N7 C39 C40 122.8(4) . . ?
C40 C39 C38 123.4(4) . . ?
N5 C36 H36 126.2 . . ?
N5 C36 C37 107.6(4) . . ?
C37 C36 H36 126.2 . . ?
C34 C35 H35 121.1 . . ?
C30 C35 C34 117.8(4) . . ?
C30 C35 H35 121.1 . . ?
C47 C46 H46 118.6 . . ?
C45 C46 C47 122.8(4) . . ?
C45 C46 H46 118.6 . . ?
O11 C45 C46 128.9(4) . . ?
O11 C45 C44 112.0(4) . . ?
C46 C45 C44 119.1(4) . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(4) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C31 C30 C29 117.5(4) . . ?
C35 C30 C31 120.7(4) . . ?
C35 C30 C29 121.5(4) . . ?
C38 C37 H37 127.6 . . ?
C36 C37 C38 104.9(4) . . ?
C36 C37 H37 127.6 . . ?
N4 C29 C30 126.1(4) . . ?
N3 C29 N4 108.4(4) . . ?
N3 C29 C30 125.4(4) . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(4) . . ?
C43 C42 H42 120.7 . . ?
O7 C19 C20 128.9(4) . . ?
O7 C19 C18 113.3(4) . . ?
C20 C19 C18 117.8(4) . . ?
N2 C5 C2 101.3(3) . . ?
N2 C5 C6 108.4(4) . . ?
N2 C5 C4 106.1(4) . . ?
C6 C5 C2 115.6(4) . . ?
C6 C5 C4 110.5(4) . . ?
C4 C5 C2 113.9(4) . . ?
F18 C22 F17 105.2(4) . . ?
F18 C22 C21 110.9(4) . . ?
F16 C22 F18 108.9(5) . . ?
F16 C22 F17 106.5(5) . . ?
F16 C22 C21 114.4(4) . . ?
F17 C22 C21 110.5(4) . . ?
O14 C52 C53 114.5(4) . . ?
O14 C52 C51 127.5(4) . . ?
C51 C52 C53 118.0(4) . . ?
O13 C50 C51 129.1(4) . . ?
O13 C50 C49 113.5(4) . . ?
C51 C50 C49 117.5(4) . . ?
N7 C43 C42 123.0(4) . . ?
N7 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
F23 C48 F24 106.4(5) . . ?
F23 C48 C47 113.2(4) . . ?
F24 C48 C47 111.9(4) . . ?
F22 C48 F23 108.5(5) . . ?
F22 C48 F24 107.1(4) . . ?
F22 C48 C47 109.5(5) . . ?
F28 C53 F30 107.3(4) . . ?
F28 C53 C52 114.0(4) . . ?
F30 C53 C52 111.0(4) . . ?
F29 C53 F28 106.9(4) . . ?
F29 C53 F30 106.9(4) . . ?
F29 C53 C52 110.4(4) . . ?
N1 C2 C5 101.5(3) . . ?
N1 C2 C1 108.5(4) . . ?
N1 C2 C3 105.7(3) . . ?
C1 C2 C5 115.5(4) . . ?
C1 C2 C3 110.0(4) . . ?
C3 C2 C5 114.6(4) . . ?
O8 C21 C22 113.9(4) . . ?
O8 C21 C20 128.3(4) . . ?
C20 C21 C22 117.8(4) . . ?
O3 C9 C8 113.5(4) . . ?
O3 C9 C10 127.1(4) . . ?
C10 C9 C8 119.4(5) . . ?
F12 C17 C16 110.9(4) . . ?
F11 C17 F12 107.7(4) . . ?
F11 C17 C16 113.8(4) . . ?
F10 C17 F12 106.8(4) . . ?
F10 C17 F11 108.1(4) . . ?
F10 C17 C16 109.3(4) . . ?
O6 C16 C15 126.8(5) . . ?
O6 C16 C17 112.9(4) . . ?
C15 C16 C17 120.2(4) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
O4 C11 C12 114.9(4) . . ?
O4 C11 C10 127.3(5) . . ?
C10 C11 C12 117.7(4) . . ?
F21 C44 F20 105.7(4) . . ?
F21 C44 F19 107.6(5) . . ?
F21 C44 C45 114.9(4) . . ?
F20 C44 C45 110.6(4) . . ?
F19 C44 F20 106.6(5) . . ?
F19 C44 C45 111.0(4) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.3(4) . . ?
C50 C51 H51 119.4 . . ?
O5 C14 C15 127.1(4) . . ?
O5 C14 C13 113.6(4) . . ?
C15 C14 C13 119.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C27 C24 101.1(3) . . ?
N4 C27 C28 106.5(4) . . ?
C28 C27 C24 113.7(4) . . ?
C26 C27 N4 109.7(4) . . ?
C26 C27 C24 115.5(4) . . ?
C26 C27 C28 109.6(4) . . ?
N3 C24 C27 100.1(4) . . ?
N3 C24 C23 106.1(4) . . ?
C27 C24 C23 113.3(4) . . ?
C25 C24 N3 109.5(4) . . ?
C25 C24 C27 116.8(4) . . ?
C25 C24 C23 110.0(4) . . ?
F3 C8 C9 110.2(4) . . ?
F1 C8 F3 106.0(4) . . ?
F1 C8 C9 111.6(4) . . ?
F2 C8 F3 108.8(4) . . ?
F2 C8 F1 106.4(5) . . ?
F2 C8 C9 113.5(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F8 C13 C14 112.9(5) . . ?
F9 C13 F8 106.2(4) . . ?
F9 C13 C14 110.6(4) . . ?
F7 C13 F8 107.6(5) . . ?
F7 C13 F9 107.5(5) . . ?
F7 C13 C14 111.7(4) . . ?
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 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F5 C12 F6 105.2(5) . . ?
F5 C12 C11 112.0(5) . . ?
F6 C12 C11 112.2(5) . . ?
F4 C12 F5 107.9(6) . . ?
F4 C12 F6 107.1(5) . . ?
F4 C12 C11 112.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F15 C18 F13 107.7(5) . . ?
F15 C18 C19 113.0(4) . . ?
F13 C18 C19 110.1(4) . . ?
F14 C18 F15 108.1(5) . . ?
F14 C18 F13 107.0(4) . . ?
F14 C18 C19 110.6(4) . . ?
C9 C10 C11 121.7(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
F27 C49 C50 111.0(4) . . ?
F25 C49 F27 106.0(5) . . ?
F25 C49 F26 107.0(5) . . ?
F25 C49 C50 111.5(5) . . ?
F26 C49 F27 106.5(5) . . ?
F26 C49 C50 114.4(5) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C54 Cl2 112.8(3) . . ?
Cl1 C54 H54A 109.0 . . ?
Cl1 C54 H54B 109.0 . . ?
Cl2 C54 H54A 109.0 . . ?
Cl2 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O2 N2 C7 -62.8(5) . . . . ?
Ho1 O2 N2 C5 112.0(4) . . . . ?
Ho1 O8 C21 C22 -162.8(3) . . . . ?
Ho1 O8 C21 C20 16.4(8) . . . . ?
Ho1 O6 C16 C15 13.4(7) . . . . ?
Ho1 O6 C16 C17 -164.3(3) . . . . ?
Ho1 O7 C19 C20 -27.3(7) . . . . ?
Ho1 O7 C19 C18 156.2(3) . . . . ?
Ho1 O9 N3 C29 68.6(6) . . . . ?
Ho1 O9 N3 C24 -105.5(4) . . . . ?
Ho1 O4 C11 C12 160.5(3) . . . . ?
Ho1 O4 C11 C10 -21.8(7) . . . . ?
Ho1 O5 C14 C15 -14.6(7) . . . . ?
Ho1 O5 C14 C13 167.4(3) . . . . ?
Ho1 O3 C9 C8 -159.4(3) . . . . ?
Ho1 O3 C9 C10 20.1(8) . . . . ?
Co1 O13 C50 C51 -13.7(7) . . . . ?
Co1 O13 C50 C49 167.9(3) . . . . ?
Co1 O12 C47 C46 -10.0(7) . . . . ?
Co1 O12 C47 C48 174.9(3) . . . . ?
Co1 O11 C45 C46 3.1(7) . . . . ?
Co1 O11 C45 C44 -177.4(3) . . . . ?
Co1 O14 C52 C53 -158.8(3) . . . . ?
Co1 O14 C52 C51 21.1(6) . . . . ?
Co1 N6 C38 C39 -4.6(5) . . . . ?
Co1 N6 C38 C37 174.7(3) . . . . ?
Co1 N7 C39 C38 -0.2(4) . . . . ?
Co1 N7 C39 C40 -179.8(3) . . . . ?
Co1 N7 C43 C42 178.9(3) . . . . ?
F12 C17 C16 O6 -49.5(5) . . . . ?
F12 C17 C16 C15 132.7(4) . . . . ?
F11 C17 C16 O6 -171.0(4) . . . . ?
F11 C17 C16 C15 11.2(6) . . . . ?
F10 C17 C16 O6 68.0(5) . . . . ?
F10 C17 C16 C15 -109.8(5) . . . . ?
F18 C22 C21 O8 -48.9(6) . . . . ?
F18 C22 C21 C20 131.8(5) . . . . ?
F16 C22 C21 O8 -172.5(5) . . . . ?
F16 C22 C21 C20 8.2(7) . . . . ?
F17 C22 C21 O8 67.4(6) . . . . ?
F17 C22 C21 C20 -111.9(5) . . . . ?
O13 C50 C51 C52 -6.1(8) . . . . ?
O13 C50 C49 F27 54.7(6) . . . . ?
O13 C50 C49 F25 -63.1(5) . . . . ?
O13 C50 C49 F26 175.2(5) . . . . ?
O2 N2 C7 N1 179.9(4) . . . . ?
O2 N2 C7 C32 1.2(7) . . . . ?
O2 N2 C5 C2 171.3(3) . . . . ?
O2 N2 C5 C6 49.1(5) . . . . ?
O2 N2 C5 C4 -69.6(5) . . . . ?
O8 C21 C20 C19 3.4(8) . . . . ?
O7 C19 C20 C21 2.3(8) . . . . ?
O7 C19 C18 F15 -177.6(5) . . . . ?
O7 C19 C18 F13 61.9(6) . . . . ?
O7 C19 C18 F14 -56.3(6) . . . . ?
O9 N3 C29 N4 178.1(3) . . . . ?
O9 N3 C29 C30 -5.8(7) . . . . ?
O9 N3 C24 C27 -165.7(3) . . . . ?
O9 N3 C24 C23 76.3(5) . . . . ?
O9 N3 C24 C25 -42.4(5) . . . . ?
O12 C47 C46 C45 -3.1(8) . . . . ?
O12 C47 C48 F23 -29.6(6) . . . . ?
O12 C47 C48 F24 -149.9(4) . . . . ?
O12 C47 C48 F22 91.6(5) . . . . ?
O11 C45 C44 F21 -171.8(4) . . . . ?
O11 C45 C44 F20 68.7(5) . . . . ?
O11 C45 C44 F19 -49.4(6) . . . . ?
O4 C11 C12 F5 -31.3(7) . . . . ?
O4 C11 C12 F6 -149.3(5) . . . . ?
O4 C11 C12 F4 90.2(6) . . . . ?
O4 C11 C10 C9 -2.7(8) . . . . ?
O14 C52 C53 F28 -176.1(4) . . . . ?
O14 C52 C53 F30 -54.9(5) . . . . ?
O14 C52 C53 F29 63.5(5) . . . . ?
O14 C52 C51 C50 2.2(7) . . . . ?
O1 N1 C7 N2 179.1(4) . . . . ?
O1 N1 C7 C32 -2.2(7) . . . . ?
O1 N1 C2 C5 172.8(4) . . . . ?
O1 N1 C2 C1 50.7(5) . . . . ?
O1 N1 C2 C3 -67.3(5) . . . . ?
O5 C14 C13 F8 -163.6(4) . . . . ?
O5 C14 C13 F9 77.5(5) . . . . ?
O5 C14 C13 F7 -42.3(7) . . . . ?
O3 C9 C8 F3 -61.5(6) . . . . ?
O3 C9 C8 F1 55.9(6) . . . . ?
O3 C9 C8 F2 176.2(5) . . . . ?
O3 C9 C10 C11 4.6(9) . . . . ?
O10 N4 C29 N3 178.4(4) . . . . ?
O10 N4 C29 C30 2.3(7) . . . . ?
O10 N4 C27 C24 -166.7(4) . . . . ?
O10 N4 C27 C28 74.3(5) . . . . ?
O10 N4 C27 C26 -44.3(6) . . . . ?
N5 N6 C38 C39 -178.6(3) . . . . ?
N5 N6 C38 C37 0.7(4) . . . . ?
N5 C34 C35 C30 179.8(4) . . . . ?
N5 C36 C37 C38 0.2(5) . . . . ?
N6 N5 C34 C33 124.9(4) . . . . ?
N6 N5 C34 C35 -56.9(5) . . . . ?
N6 N5 C36 C37 0.2(5) . . . . ?
N6 C38 C39 N7 3.3(5) . . . . ?
N6 C38 C39 C40 -177.1(4) . . . . ?
N6 C38 C37 C36 -0.6(5) . . . . ?
N2 C7 C32 C33 152.2(4) . . . . ?
N2 C7 C32 C31 -27.4(6) . . . . ?
N2 C5 C2 N1 15.2(4) . . . . ?
N2 C5 C2 C1 132.3(4) . . . . ?
N2 C5 C2 C3 -98.2(4) . . . . ?
N7 C39 C40 C41 0.9(6) . . . . ?
N1 C7 C32 C33 -26.3(6) . . . . ?
N1 C7 C32 C31 154.1(4) . . . . ?
N4 C27 C24 N3 -21.8(4) . . . . ?
N4 C27 C24 C23 90.7(4) . . . . ?
N4 C27 C24 C25 -139.9(4) . . . . ?
C7 N2 C5 C2 -13.3(5) . . . . ?
C7 N2 C5 C6 -135.4(4) . . . . ?
C7 N2 C5 C4 105.9(4) . . . . ?
C7 N1 C2 C5 -14.4(5) . . . . ?
C7 N1 C2 C1 -136.5(4) . . . . ?
C7 N1 C2 C3 105.5(4) . . . . ?
C33 C34 C35 C30 -2.1(6) . . . . ?
C31 C30 C29 N4 -158.1(4) . . . . ?
C31 C30 C29 N3 26.4(6) . . . . ?
C47 C46 C45 O11 7.0(8) . . . . ?
C47 C46 C45 C44 -172.5(5) . . . . ?
C34 N5 N6 Co1 11.6(6) . . . . ?
C34 N5 N6 C38 -176.9(3) . . . . ?
C34 N5 C36 C37 176.3(4) . . . . ?
C34 C33 C32 C7 -179.1(4) . . . . ?
C34 C33 C32 C31 0.5(6) . . . . ?
C34 C35 C30 C31 -2.7(6) . . . . ?
C34 C35 C30 C29 170.9(4) . . . . ?
C32 C33 C34 N5 -178.6(3) . . . . ?
C32 C33 C34 C35 3.2(6) . . . . ?
C32 C31 C30 C35 6.3(6) . . . . ?
C32 C31 C30 C29 -167.5(4) . . . . ?
C38 C39 C40 C41 -178.7(4) . . . . ?
C39 N7 C43 C42 -2.1(6) . . . . ?
C39 C38 C37 C36 178.6(4) . . . . ?
C39 C40 C41 C42 -1.8(6) . . . . ?
C36 N5 N6 Co1 -172.0(3) . . . . ?
C36 N5 N6 C38 -0.6(4) . . . . ?
C36 N5 C34 C33 -50.8(6) . . . . ?
C36 N5 C34 C35 127.4(4) . . . . ?
C35 C30 C29 N4 28.1(6) . . . . ?
C35 C30 C29 N3 -147.4(4) . . . . ?
C46 C47 C48 F23 154.7(5) . . . . ?
C46 C47 C48 F24 34.4(6) . . . . ?
C46 C47 C48 F22 -84.1(6) . . . . ?
C46 C45 C44 F21 7.7(7) . . . . ?
C46 C45 C44 F20 -111.8(5) . . . . ?
C46 C45 C44 F19 130.1(5) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C41 C42 C43 N7 1.1(7) . . . . ?
C30 C31 C32 C7 174.4(4) . . . . ?
C30 C31 C32 C33 -5.1(6) . . . . ?
C37 C38 C39 N7 -175.9(4) . . . . ?
C37 C38 C39 C40 3.8(7) . . . . ?
C29 N4 C27 C24 20.4(5) . . . . ?
C29 N4 C27 C28 -98.6(4) . . . . ?
C29 N4 C27 C26 142.9(4) . . . . ?
C29 N3 C24 C27 19.4(5) . . . . ?
C29 N3 C24 C23 -98.6(4) . . . . ?
C29 N3 C24 C25 142.7(4) . . . . ?
C15 C14 C13 F8 18.2(7) . . . . ?
C15 C14 C13 F9 -100.7(5) . . . . ?
C15 C14 C13 F7 139.6(5) . . . . ?
C5 N2 C7 N1 4.8(5) . . . . ?
C5 N2 C7 C32 -173.9(4) . . . . ?
C22 C21 C20 C19 -177.5(4) . . . . ?
C43 N7 C39 C38 -179.3(3) . . . . ?
C43 N7 C39 C40 1.0(6) . . . . ?
C48 C47 C46 C45 171.9(4) . . . . ?
C53 C52 C51 C50 -178.0(4) . . . . ?
C2 N1 C7 N2 6.7(5) . . . . ?
C2 N1 C7 C32 -174.6(4) . . . . ?
C16 C15 C14 O5 2.2(8) . . . . ?
C16 C15 C14 C13 -180.0(4) . . . . ?
C20 C19 C18 F15 5.5(7) . . . . ?
C20 C19 C18 F13 -115.1(5) . . . . ?
C20 C19 C18 F14 126.8(5) . . . . ?
C51 C52 C53 F28 4.0(6) . . . . ?
C51 C52 C53 F30 125.3(4) . . . . ?
C51 C52 C53 F29 -116.3(4) . . . . ?
C51 C50 C49 F27 -123.8(5) . . . . ?
C51 C50 C49 F25 118.3(5) . . . . ?
C51 C50 C49 F26 -3.3(7) . . . . ?
C14 C15 C16 O6 -1.2(7) . . . . ?
C14 C15 C16 C17 176.3(4) . . . . ?
C27 N4 C29 N3 -9.0(5) . . . . ?
C27 N4 C29 C30 174.9(4) . . . . ?
C24 N3 C29 N4 -7.5(5) . . . . ?
C24 N3 C29 C30 168.7(4) . . . . ?
C8 C9 C10 C11 -175.9(5) . . . . ?
C6 C5 C2 N1 132.1(4) . . . . ?
C6 C5 C2 C1 -110.7(5) . . . . ?
C6 C5 C2 C3 18.8(5) . . . . ?
C28 C27 C24 N3 91.9(4) . . . . ?
C28 C27 C24 C23 -155.5(4) . . . . ?
C28 C27 C24 C25 -26.1(6) . . . . ?
C4 C5 C2 N1 -98.3(4) . . . . ?
C4 C5 C2 C1 18.9(6) . . . . ?
C4 C5 C2 C3 148.4(4) . . . . ?
C12 C11 C10 C9 174.9(5) . . . . ?
C18 C19 C20 C21 178.7(5) . . . . ?
C10 C9 C8 F3 118.9(5) . . . . ?
C10 C9 C8 F1 -123.6(5) . . . . ?
C10 C9 C8 F2 -3.4(7) . . . . ?
C10 C11 C12 F5 150.8(5) . . . . ?
C10 C11 C12 F6 32.8(7) . . . . ?
C10 C11 C12 F4 -87.8(7) . . . . ?
C49 C50 C51 C52 172.2(4) . . . . ?
C26 C27 C24 N3 -140.1(4) . . . . ?
C26 C27 C24 C23 -27.6(6) . . . . ?
C26 C27 C24 C25 101.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gdco
_database_code_depnum_ccdc_archive 'CCDC 1959309'
loop_
_audit_author_name
_audit_author_address
'Lu Xi'
;Nankai university
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Co F30 Gd N7 O14, C H2 Cl2'
_chemical_formula_sum            'C54 H40 Cl2 Co F30 Gd N7 O14'
_chemical_formula_weight         1868.01
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2121(5)
_cell_length_b                   13.2856(6)
_cell_length_c                   23.3097(12)
_cell_angle_alpha                92.167(4)
_cell_angle_beta                 103.998(4)
_cell_angle_gamma                105.463(4)
_cell_volume                     3515.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1496
_cell_measurement_theta_min      2.9937
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10429
_reflns_number_total             12385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.004
_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)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          ?
_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:
 C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C31(H31), C36(H36), C35(H35), C46(H46), C40(H40), C41(H41),
 C37(H37), C15(H15), C42(H42), C43(H43), C20(H20), C51(H51), C10(H10)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.13253(2) 0.26022(2) 0.34470(2) 0.02748(11) Uani 1 1 d . . . . .
Co1 Co 0.40533(7) 0.68010(6) 0.09404(3) 0.02776(19) Uani 1 1 d . . . . .
F12 F 0.1843(4) 0.4451(3) 0.54274(19) 0.0607(11) Uani 1 1 d . . . . .
F28 F -0.0152(4) 0.7126(4) 0.1068(2) 0.0586(11) Uani 1 1 d . . . . .
F30 F 0.0726(3) 0.6402(3) 0.17681(19) 0.0535(10) Uani 1 1 d . . . . .
F21 F 0.4903(4) 1.0966(3) 0.13822(19) 0.0549(11) Uani 1 1 d . . . . .
F29 F 0.1452(4) 0.8036(3) 0.1680(2) 0.0585(11) Uani 1 1 d . . . . .
F23 F 0.5867(4) 0.7483(3) 0.29612(17) 0.0564(11) Uani 1 1 d . . . . .
F20 F 0.3223(5) 1.0093(3) 0.0827(2) 0.0735(15) Uani 1 1 d . . . . .
F3 F -0.0542(5) -0.1236(3) 0.3590(2) 0.0720(13) Uani 1 1 d . . . . .
F11 F 0.2351(4) 0.3315(4) 0.59887(18) 0.0647(12) Uani 1 1 d . . . . .
F15 F 0.4577(4) 0.1053(4) 0.2590(3) 0.0852(17) Uani 1 1 d . . . . .
F27 F 0.1174(5) 0.5187(4) -0.0863(2) 0.0723(15) Uani 1 1 d . . . . .
F10 F 0.0606(4) 0.2958(4) 0.5410(2) 0.0681(13) Uani 1 1 d . . . . .
F13 F 0.2894(5) 0.0829(5) 0.1963(2) 0.0870(17) Uani 1 1 d . . . . .
F18 F 0.4984(4) 0.5466(3) 0.3422(3) 0.0756(15) Uani 1 1 d . . . . .
F24 F 0.5761(6) 0.9050(4) 0.3047(2) 0.0817(17) Uani 1 1 d . . . . .
F8 F 0.4070(5) 0.0874(5) 0.5283(2) 0.0848(16) Uani 1 1 d . . . . .
F19 F 0.4771(7) 1.0279(4) 0.0522(3) 0.110(3) Uani 1 1 d . . . . .
F14 F 0.3006(6) 0.0088(4) 0.2758(3) 0.098(2) Uani 1 1 d . . . . .
F16 F 0.6110(4) 0.4492(4) 0.3444(4) 0.110(3) Uani 1 1 d . . . . .
F17 F 0.5491(5) 0.4733(5) 0.4180(2) 0.0921(19) Uani 1 1 d . . . . .
F9 F 0.5020(5) 0.1673(5) 0.4719(3) 0.0921(18) Uani 1 1 d . . . . .
F25 F 0.1752(7) 0.6786(4) -0.0978(2) 0.103(2) Uani 1 1 d . . . . .
F1 F 0.0737(6) -0.0578(5) 0.4399(3) 0.0954(19) Uani 1 1 d . . . . .
F26 F 0.0089(6) 0.6173(7) -0.0794(2) 0.120(3) Uani 1 1 d . . . . .
F5 F -0.1883(8) 0.3363(6) 0.4110(5) 0.159(4) Uani 1 1 d . . . . .
F7 F 0.3613(7) 0.0337(5) 0.4369(3) 0.124(3) Uani 1 1 d . . . . .
F2 F -0.1070(8) -0.0953(5) 0.4379(4) 0.141(3) Uani 1 1 d . . . . .
F22 F 0.7146(4) 0.8718(5) 0.2734(2) 0.090(2) Uani 1 1 d . . . . .
F6 F -0.2337(7) 0.2066(6) 0.4566(3) 0.117(3) Uani 1 1 d . . . . .
F4 F -0.3109(6) 0.2030(9) 0.3658(4) 0.162(4) Uani 1 1 d . . . . .
O13 O 0.2838(4) 0.6275(3) 0.01230(18) 0.0374(10) Uani 1 1 d . . . . .
O2 O -0.0062(3) 0.2044(3) 0.24766(17) 0.0283(8) Uani 1 1 d . . . . .
O8 O 0.3182(3) 0.3805(3) 0.34569(19) 0.0347(9) Uani 1 1 d . . . . .
O6 O 0.1604(4) 0.3199(3) 0.44402(18) 0.0376(10) Uani 1 1 d . . . . .
O7 O 0.2196(3) 0.1803(3) 0.28268(16) 0.0282(8) Uani 1 1 d . . . . .
O9 O 0.1019(3) 0.4264(3) 0.32810(18) 0.0323(9) Uani 1 1 d . . . . .
O12 O 0.5085(3) 0.7323(3) 0.17951(18) 0.0318(9) Uani 1 1 d . . . . .
O11 O 0.4109(4) 0.8335(3) 0.08196(18) 0.0359(10) Uani 1 1 d . . . . .
O4 O -0.0589(4) 0.2538(3) 0.3594(2) 0.0390(10) Uani 1 1 d . . . . .
O14 O 0.2609(3) 0.6695(3) 0.12735(19) 0.0354(9) Uani 1 1 d . . . . .
O1 O 0.0837(4) 0.1638(3) 0.06838(18) 0.0440(11) Uani 1 1 d . . . . .
O5 O 0.2817(4) 0.1964(4) 0.40628(18) 0.0395(10) Uani 1 1 d . . . . .
O3 O 0.0444(4) 0.0908(3) 0.36302(19) 0.0379(10) Uani 1 1 d . . . . .
O10 O 0.3281(4) 0.7147(3) 0.2635(2) 0.0451(11) Uani 1 1 d . . . . .
N5 N 0.4256(4) 0.4543(3) 0.1421(2) 0.0272(10) Uani 1 1 d . . . . .
N6 N 0.4520(4) 0.5375(3) 0.1114(2) 0.0259(10) Uani 1 1 d . . . . .
N2 N -0.0055(4) 0.1652(3) 0.1960(2) 0.0266(10) Uani 1 1 d . . . . .
N7 N 0.5434(4) 0.6895(3) 0.0518(2) 0.0284(10) Uani 1 1 d . . . . .
N1 N 0.0382(4) 0.1454(4) 0.1118(2) 0.0325(11) Uani 1 1 d . . . . .
N4 N 0.2689(4) 0.6597(4) 0.2937(2) 0.0354(11) Uani 1 1 d . . . . .
N3 N 0.1628(4) 0.5213(4) 0.3240(2) 0.0298(10) Uani 1 1 d . . . . .
C7 C 0.0621(5) 0.2103(4) 0.1617(2) 0.0267(12) Uani 1 1 d . . . . .
C33 C 0.2457(5) 0.3357(4) 0.1527(2) 0.0271(12) Uani 1 1 d . . . . .
H33 H 0.2554 0.2858 0.1268 0.033 Uiso 1 1 calc R . . . .
C31 C 0.1359(5) 0.3900(4) 0.2142(2) 0.0265(11) Uani 1 1 d . . . . .
H31 H 0.0677 0.3782 0.2271 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5294(5) 0.8205(4) 0.2057(3) 0.0312(13) Uani 1 1 d . . . . .
C34 C 0.3275(5) 0.4343(4) 0.1681(2) 0.0260(12) Uani 1 1 d . . . . .
C32 C 0.1489(4) 0.3133(4) 0.1767(2) 0.0248(11) Uani 1 1 d . . . . .
C38 C 0.5412(5) 0.5278(4) 0.0915(2) 0.0264(12) Uani 1 1 d . . . . .
C39 C 0.5927(5) 0.6093(4) 0.0568(2) 0.0265(12) Uani 1 1 d . . . . .
C36 C 0.4974(5) 0.3931(5) 0.1412(3) 0.0343(13) Uani 1 1 d . . . . .
H36 H 0.4947 0.3313 0.1590 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3195(5) 0.5089(4) 0.2086(2) 0.0262(12) Uani 1 1 d . . . . .
H35 H 0.3765 0.5735 0.2192 0.031 Uiso 1 1 calc R . . . .
C46 C 0.5026(5) 0.9095(4) 0.1819(3) 0.0336(13) Uani 1 1 d . . . . .
H46 H 0.5212 0.9708 0.2073 0.040 Uiso 1 1 calc R . . . .
C45 C 0.4501(5) 0.9095(4) 0.1226(3) 0.0320(13) Uani 1 1 d . . . . .
C40 C 0.6823(5) 0.6052(4) 0.0317(3) 0.0307(12) Uani 1 1 d . . . . .
H40 H 0.7134 0.5483 0.0352 0.037 Uiso 1 1 calc R . . . .
C41 C 0.7259(5) 0.6883(5) 0.0009(3) 0.0347(13) Uani 1 1 d . . . . .
H41 H 0.7888 0.6893 -0.0152 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2238(5) 0.4844(4) 0.2328(2) 0.0255(11) Uani 1 1 d . . . . .
C37 C 0.5749(5) 0.4382(5) 0.1095(3) 0.0352(13) Uani 1 1 d . . . . .
H37 H 0.6357 0.4150 0.1017 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2153(5) 0.5526(4) 0.2815(3) 0.0295(12) Uani 1 1 d . . . . .
C15 C 0.2838(6) 0.2346(5) 0.5057(3) 0.0419(15) Uani 1 1 d . . . . .
H15 H 0.3146 0.2238 0.5448 0.050 Uiso 1 1 calc R . . . .
C42 C 0.6737(6) 0.7686(5) -0.0049(3) 0.0370(14) Uani 1 1 d . . . . .
H42 H 0.6997 0.8241 -0.0261 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3243(5) 0.1903(5) 0.2847(3) 0.0324(13) Uani 1 1 d . . . . .
C5 C -0.0777(5) 0.0544(4) 0.1721(3) 0.0341(13) Uani 1 1 d . . . . .
C22 C 0.5187(6) 0.4589(6) 0.3587(4) 0.0503(18) Uani 1 1 d . . . . .
C52 C 0.1655(5) 0.6801(5) 0.0988(3) 0.0363(14) Uani 1 1 d . . . . .
C50 C 0.1802(6) 0.6390(5) -0.0003(3) 0.0407(16) Uani 1 1 d . . . . .
C43 C 0.5837(6) 0.7665(4) 0.0203(3) 0.0344(13) Uani 1 1 d . . . . .
H43 H 0.5487 0.8208 0.0154 0.041 Uiso 1 1 calc R . . . .
C48 C 0.6032(6) 0.8361(5) 0.2707(3) 0.0451(17) Uani 1 1 d . . . . .
C53 C 0.0925(6) 0.7109(5) 0.1378(3) 0.0428(16) Uani 1 1 d . . . . .
C2 C -0.0647(5) 0.0492(4) 0.1073(3) 0.0333(13) Uani 1 1 d . . . . .
C21 C 0.4093(5) 0.3651(5) 0.3364(3) 0.0372(14) Uani 1 1 d . . . . .
C9 C -0.0320(6) 0.0525(5) 0.3903(3) 0.0448(16) Uani 1 1 d . . . . .
C17 C 0.1732(6) 0.3430(5) 0.5448(3) 0.0434(16) Uani 1 1 d . . . . .
C16 C 0.2092(5) 0.2967(5) 0.4940(3) 0.0378(15) Uani 1 1 d . . . . .
C20 C 0.4215(5) 0.2753(5) 0.3090(3) 0.0373(14) Uani 1 1 d . . . . .
H20 H 0.4957 0.2724 0.3071 0.045 Uiso 1 1 calc R . . . .
C11 C -0.1189(6) 0.1958(6) 0.3882(3) 0.0488(17) Uani 1 1 d . . . . .
C44 C 0.4374(8) 1.0127(5) 0.0999(3) 0.0505(19) Uani 1 1 d . . . . .
C51 C 0.1210(6) 0.6686(5) 0.0366(3) 0.0423(16) Uani 1 1 d . . . . .
H51 H 0.0492 0.6815 0.0204 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3138(6) 0.1876(5) 0.4594(3) 0.0389(15) Uani 1 1 d . . . . .
C1 C -0.0335(7) -0.0463(5) 0.0873(3) 0.0481(17) Uani 1 1 d . . . . .
H1A H -0.0231 -0.0411 0.0479 0.072 Uiso 1 1 calc GR . . . .
H1B H -0.0957 -0.1083 0.0872 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.0382 -0.0503 0.1140 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.2352(7) 0.7055(5) 0.3451(3) 0.0475(17) Uani 1 1 d . . . . .
C24 C 0.1885(7) 0.6056(5) 0.3742(3) 0.0479(17) Uani 1 1 d . . . . .
C8 C -0.0319(8) -0.0555(6) 0.4070(4) 0.058(2) Uani 1 1 d . . . . .
C6 C -0.2020(6) 0.0404(6) 0.1776(4) 0.060(2) Uani 1 1 d . . . . .
H6A H -0.2007 0.0499 0.2188 0.090 Uiso 1 1 calc GR . . . .
H6B H -0.2501 -0.0290 0.1607 0.090 Uiso 1 1 calc GR . . . .
H6C H -0.2339 0.0914 0.1568 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.2895(8) 0.5864(6) 0.4247(3) 0.060(2) Uani 1 1 d . . . . .
H23A H 0.2625 0.5187 0.4378 0.090 Uiso 1 1 calc GR . . . .
H23B H 0.3112 0.6399 0.4575 0.090 Uiso 1 1 calc GR . . . .
H23C H 0.3566 0.5888 0.4096 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.3968(7) 0.1170(6) 0.4741(3) 0.055(2) Uani 1 1 d . . . . .
C28 C 0.1359(9) 0.7524(7) 0.3168(5) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.1630 0.8043 0.2920 0.113 Uiso 1 1 calc GR . . . .
H28B H 0.1123 0.7846 0.3475 0.113 Uiso 1 1 calc GR . . . .
H28C H 0.0700 0.6977 0.2932 0.113 Uiso 1 1 calc GR . . . .
C3 C -0.1671(6) 0.0657(6) 0.0606(3) 0.0507(18) Uani 1 1 d . . . . .
H3A H -0.1925 0.1214 0.0757 0.076 Uiso 1 1 calc GR . . . .
H3B H -0.2309 0.0021 0.0513 0.076 Uiso 1 1 calc GR . . . .
H3C H -0.1425 0.0841 0.0253 0.076 Uiso 1 1 calc GR . . . .
C4 C -0.0193(8) -0.0168(5) 0.2115(3) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.0618 -0.0017 0.2110 0.081 Uiso 1 1 calc GR . . . .
H4B H -0.0591 -0.0890 0.1967 0.081 Uiso 1 1 calc GR . . . .
H4C H -0.0239 -0.0041 0.2516 0.081 Uiso 1 1 calc GR . . . .
C12 C -0.2140(8) 0.2363(8) 0.4049(5) 0.069(3) Uani 1 1 d . . . . .
C25 C 0.0851(8) 0.5973(7) 0.3977(4) 0.070(2) Uani 1 1 d . . . . .
H25A H 0.0173 0.5923 0.3654 0.106 Uiso 1 1 calc GR . . . .
H25B H 0.0992 0.6584 0.4248 0.106 Uiso 1 1 calc GR . . . .
H25C H 0.0713 0.5357 0.4182 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.3445(6) 0.0956(6) 0.2537(4) 0.057(2) Uani 1 1 d . . . . .
C10 C -0.1097(7) 0.0977(6) 0.4051(4) 0.057(2) Uani 1 1 d . . . . .
H10 H -0.1587 0.0624 0.4273 0.069 Uiso 1 1 calc R . . . .
C49 C 0.1196(8) 0.6142(6) -0.0660(3) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.3371(10) 0.7904(7) 0.3819(4) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.4011 0.7618 0.3978 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.3144 0.8196 0.4139 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.3615 0.8444 0.3576 0.120 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8736(2) 0.4924(2) 0.22881(12) 0.0860(7) Uani 1 1 d . . . . .
Cl2 Cl 0.7146(2) 0.2862(2) 0.23074(15) 0.0972(9) Uani 1 1 d . . . . .
C54 C 0.8145(8) 0.4008(8) 0.2731(4) 0.075(3) Uani 1 1 d . . . . .
H54A H 0.7745 0.4326 0.2967 0.090 Uiso 1 1 calc R . . . .
H54B H 0.8780 0.3821 0.3003 0.090 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 O2 2.426(4) . ?
Gd1 O8 2.395(4) . ?
Gd1 O6 2.332(4) . ?
Gd1 O7 2.362(4) . ?
Gd1 O9 2.366(4) . ?
Gd1 O4 2.424(4) . ?
Gd1 O5 2.398(4) . ?
Gd1 O3 2.326(4) . ?
Co1 O13 2.074(4) . ?
Co1 O12 2.062(4) . ?
Co1 O11 2.054(4) . ?
Co1 O14 2.067(4) . ?
Co1 N6 2.144(4) . ?
Co1 N7 2.128(5) . ?
F12 C17 1.331(8) . ?
F28 C53 1.345(7) . ?
F30 C53 1.350(8) . ?
F21 C44 1.311(8) . ?
F29 C53 1.311(8) . ?
F23 C48 1.318(8) . ?
F20 C44 1.354(10) . ?
F3 C8 1.338(10) . ?
F11 C17 1.342(8) . ?
F15 C18 1.329(8) . ?
F27 C49 1.329(9) . ?
F10 C17 1.331(8) . ?
F13 C18 1.327(10) . ?
F18 C22 1.306(8) . ?
F24 C48 1.346(9) . ?
F8 C13 1.322(9) . ?
F19 C44 1.318(8) . ?
F14 C18 1.315(10) . ?
F16 C22 1.287(9) . ?
F17 C22 1.334(10) . ?
F9 C13 1.294(10) . ?
F25 C49 1.315(11) . ?
F1 C8 1.341(10) . ?
F26 C49 1.323(10) . ?
F5 C12 1.275(11) . ?
F7 C13 1.286(9) . ?
F2 C8 1.314(9) . ?
F22 C48 1.300(9) . ?
F6 C12 1.340(10) . ?
F4 C12 1.263(12) . ?
O13 C50 1.279(8) . ?
O2 N2 1.296(6) . ?
O8 C21 1.249(7) . ?
O6 C16 1.264(8) . ?
O7 C19 1.239(7) . ?
O9 N3 1.301(6) . ?
O12 C47 1.235(7) . ?
O11 C45 1.264(7) . ?
O4 C11 1.247(8) . ?
O14 C52 1.241(7) . ?
O1 N1 1.270(6) . ?
O5 C14 1.226(7) . ?
O3 C9 1.261(8) . ?
O10 N4 1.248(7) . ?
N5 N6 1.350(6) . ?
N5 C34 1.437(7) . ?
N5 C36 1.349(8) . ?
N6 C38 1.317(7) . ?
N2 C7 1.331(7) . ?
N2 C5 1.505(7) . ?
N7 C39 1.352(7) . ?
N7 C43 1.338(7) . ?
N1 C7 1.344(7) . ?
N1 C2 1.514(7) . ?
N4 C29 1.384(7) . ?
N4 C27 1.513(9) . ?
N3 C29 1.329(8) . ?
N3 C24 1.502(8) . ?
C7 C32 1.459(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(8) . ?
C33 C32 1.395(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(8) . ?
C31 C30 1.389(8) . ?
C47 C46 1.406(8) . ?
C47 C48 1.538(9) . ?
C34 C35 1.381(8) . ?
C38 C39 1.474(7) . ?
C38 C37 1.406(8) . ?
C39 C40 1.370(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(9) . ?
C35 H35 0.9300 . ?
C35 C30 1.386(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.375(9) . ?
C45 C44 1.520(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(9) . ?
C30 C29 1.466(8) . ?
C37 H37 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.371(10) . ?
C15 C14 1.396(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(9) . ?
C19 C20 1.384(9) . ?
C19 C18 1.532(9) . ?
C5 C2 1.557(8) . ?
C5 C6 1.517(9) . ?
C5 C4 1.535(9) . ?
C22 C21 1.528(9) . ?
C52 C53 1.532(10) . ?
C52 C51 1.405(9) . ?
C50 C51 1.358(10) . ?
C50 C49 1.512(10) . ?
C43 H43 0.9300 . ?
C2 C1 1.507(9) . ?
C2 C3 1.517(9) . ?
C21 C20 1.391(9) . ?
C9 C8 1.501(11) . ?
C9 C10 1.352(10) . ?
C17 C16 1.521(9) . ?
C20 H20 0.9300 . ?
C11 C12 1.525(11) . ?
C11 C10 1.401(11) . ?
C51 H51 0.9300 . ?
C14 C13 1.546(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C27 C24 1.549(10) . ?
C27 C28 1.530(11) . ?
C27 C26 1.489(11) . ?
C24 C23 1.569(11) . ?
C24 C25 1.474(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl1 C54 1.748(9) . ?
Cl2 C54 1.759(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
_geom_angle_publ_flag
O8 Gd1 O2 115.74(13) . . ?
O8 Gd1 O4 142.08(14) . . ?
O8 Gd1 O5 73.17(14) . . ?
O6 Gd1 O2 146.30(14) . . ?
O6 Gd1 O8 89.44(15) . . ?
O6 Gd1 O7 141.22(14) . . ?
O6 Gd1 O9 83.09(14) . . ?
O6 Gd1 O4 72.38(15) . . ?
O6 Gd1 O5 70.61(15) . . ?
O7 Gd1 O2 71.23(13) . . ?
O7 Gd1 O8 72.01(14) . . ?
O7 Gd1 O9 120.55(13) . . ?
O7 Gd1 O4 140.64(14) . . ?
O7 Gd1 O5 71.49(14) . . ?
O9 Gd1 O2 83.92(13) . . ?
O9 Gd1 O8 72.22(13) . . ?
O9 Gd1 O4 72.74(14) . . ?
O9 Gd1 O5 136.25(14) . . ?
O4 Gd1 O2 74.10(14) . . ?
O5 Gd1 O2 135.85(14) . . ?
O5 Gd1 O4 127.07(15) . . ?
O3 Gd1 O2 82.83(14) . . ?
O3 Gd1 O8 143.20(14) . . ?
O3 Gd1 O6 89.75(15) . . ?
O3 Gd1 O7 86.16(14) . . ?
O3 Gd1 O9 144.00(14) . . ?
O3 Gd1 O4 71.47(15) . . ?
O3 Gd1 O5 71.91(15) . . ?
O13 Co1 N6 98.44(16) . . ?
O13 Co1 N7 89.28(18) . . ?
O12 Co1 O13 172.86(18) . . ?
O12 Co1 O14 87.27(17) . . ?
O12 Co1 N6 83.82(16) . . ?
O12 Co1 N7 97.84(17) . . ?
O11 Co1 O13 91.34(16) . . ?
O11 Co1 O12 88.02(16) . . ?
O11 Co1 O14 88.08(17) . . ?
O11 Co1 N6 163.91(17) . . ?
O11 Co1 N7 90.85(17) . . ?
O14 Co1 O13 85.60(18) . . ?
O14 Co1 N6 105.30(17) . . ?
O14 Co1 N7 174.74(17) . . ?
N7 Co1 N6 76.61(17) . . ?
C50 O13 Co1 123.6(4) . . ?
N2 O2 Gd1 136.8(3) . . ?
C21 O8 Gd1 131.1(4) . . ?
C16 O6 Gd1 136.0(4) . . ?
C19 O7 Gd1 131.0(4) . . ?
N3 O9 Gd1 138.8(3) . . ?
C47 O12 Co1 125.9(4) . . ?
C45 O11 Co1 125.3(4) . . ?
C11 O4 Gd1 130.5(4) . . ?
C52 O14 Co1 124.9(4) . . ?
C14 O5 Gd1 135.6(4) . . ?
C9 O3 Gd1 134.1(4) . . ?
N6 N5 C34 121.9(4) . . ?
C36 N5 N6 111.2(5) . . ?
C36 N5 C34 126.8(4) . . ?
N5 N6 Co1 139.7(4) . . ?
C38 N6 Co1 114.6(3) . . ?
C38 N6 N5 105.4(4) . . ?
O2 N2 C7 126.5(4) . . ?
O2 N2 C5 120.1(4) . . ?
C7 N2 C5 113.2(5) . . ?
C39 N7 Co1 116.5(4) . . ?
C43 N7 Co1 125.7(4) . . ?
C43 N7 C39 117.8(5) . . ?
O1 N1 C7 126.4(5) . . ?
O1 N1 C2 120.5(4) . . ?
C7 N1 C2 112.6(5) . . ?
O10 N4 C29 125.5(5) . . ?
O10 N4 C27 123.0(5) . . ?
C29 N4 C27 111.2(5) . . ?
O9 N3 C29 126.9(5) . . ?
O9 N3 C24 119.2(5) . . ?
C29 N3 C24 113.7(5) . . ?
N2 C7 N1 109.1(5) . . ?
N2 C7 C32 125.0(5) . . ?
N1 C7 C32 125.9(5) . . ?
C34 C33 H33 120.6 . . ?
C34 C33 C32 118.8(5) . . ?
C32 C33 H33 120.6 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
O12 C47 C46 127.9(6) . . ?
O12 C47 C48 114.9(5) . . ?
C46 C47 C48 116.9(5) . . ?
C33 C34 N5 116.9(5) . . ?
C35 C34 N5 120.6(5) . . ?
C35 C34 C33 122.5(5) . . ?
C33 C32 C7 120.0(5) . . ?
C31 C32 C7 120.8(5) . . ?
C31 C32 C33 119.2(5) . . ?
N6 C38 C39 118.5(5) . . ?
N6 C38 C37 111.7(5) . . ?
C37 C38 C39 129.8(5) . . ?
N7 C39 C38 113.7(5) . . ?
N7 C39 C40 122.6(5) . . ?
C40 C39 C38 123.7(5) . . ?
N5 C36 H36 126.1 . . ?
N5 C36 C37 107.8(5) . . ?
C37 C36 H36 126.1 . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C30 117.9(5) . . ?
C30 C35 H35 121.1 . . ?
C47 C46 H46 118.6 . . ?
C45 C46 C47 122.7(6) . . ?
C45 C46 H46 118.6 . . ?
O11 C45 C46 128.6(5) . . ?
O11 C45 C44 112.7(5) . . ?
C46 C45 C44 118.7(6) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(6) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(6) . . ?
C42 C41 H41 120.8 . . ?
C31 C30 C29 117.5(5) . . ?
C35 C30 C31 120.6(5) . . ?
C35 C30 C29 121.8(5) . . ?
C38 C37 H37 128.0 . . ?
C36 C37 C38 104.0(5) . . ?
C36 C37 H37 128.0 . . ?
N4 C29 C30 125.7(5) . . ?
N3 C29 N4 108.2(5) . . ?
N3 C29 C30 126.0(5) . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C14 C15 H15 119.7 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.1 . . ?
O7 C19 C20 128.7(6) . . ?
O7 C19 C18 113.6(5) . . ?
C20 C19 C18 117.6(5) . . ?
N2 C5 C2 101.4(4) . . ?
N2 C5 C6 108.6(5) . . ?
N2 C5 C4 105.9(5) . . ?
C6 C5 C2 115.4(5) . . ?
C6 C5 C4 110.4(6) . . ?
C4 C5 C2 114.3(6) . . ?
F18 C22 F17 104.8(7) . . ?
F18 C22 C21 111.7(6) . . ?
F16 C22 F18 109.5(7) . . ?
F16 C22 F17 105.2(7) . . ?
F16 C22 C21 114.9(6) . . ?
F17 C22 C21 110.1(6) . . ?
O14 C52 C53 113.8(6) . . ?
O14 C52 C51 127.4(6) . . ?
C51 C52 C53 118.8(6) . . ?
O13 C50 C51 129.1(6) . . ?
O13 C50 C49 112.4(6) . . ?
C51 C50 C49 118.4(6) . . ?
N7 C43 C42 122.9(6) . . ?
N7 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
F23 C48 F24 105.8(6) . . ?
F23 C48 C47 112.5(5) . . ?
F24 C48 C47 112.1(6) . . ?
F22 C48 F23 108.4(6) . . ?
F22 C48 F24 107.5(6) . . ?
F22 C48 C47 110.3(6) . . ?
F28 C53 F30 104.9(5) . . ?
F28 C53 C52 113.3(6) . . ?
F30 C53 C52 110.6(5) . . ?
F29 C53 F28 107.6(5) . . ?
F29 C53 F30 108.1(6) . . ?
F29 C53 C52 111.9(5) . . ?
N1 C2 C5 101.0(4) . . ?
N1 C2 C3 106.1(5) . . ?
C1 C2 N1 108.8(5) . . ?
C1 C2 C5 115.2(5) . . ?
C1 C2 C3 110.0(6) . . ?
C3 C2 C5 114.9(6) . . ?
O8 C21 C22 113.7(6) . . ?
O8 C21 C20 128.2(6) . . ?
C20 C21 C22 118.2(6) . . ?
O3 C9 C8 113.4(6) . . ?
O3 C9 C10 127.4(7) . . ?
C10 C9 C8 119.2(6) . . ?
F12 C17 F11 107.3(5) . . ?
F12 C17 F10 107.2(6) . . ?
F12 C17 C16 111.9(5) . . ?
F11 C17 C16 113.6(6) . . ?
F10 C17 F11 106.9(5) . . ?
F10 C17 C16 109.7(5) . . ?
O6 C16 C15 127.9(6) . . ?
O6 C16 C17 112.4(6) . . ?
C15 C16 C17 119.7(6) . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
O4 C11 C12 115.5(7) . . ?
O4 C11 C10 127.0(7) . . ?
C10 C11 C12 117.5(6) . . ?
F21 C44 F20 106.5(6) . . ?
F21 C44 F19 107.6(6) . . ?
F21 C44 C45 115.5(6) . . ?
F20 C44 C45 110.0(6) . . ?
F19 C44 F20 106.0(7) . . ?
F19 C44 C45 110.6(6) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 C52 121.6(6) . . ?
C50 C51 H51 119.2 . . ?
O5 C14 C15 126.8(7) . . ?
O5 C14 C13 114.0(6) . . ?
C15 C14 C13 119.2(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C27 C24 101.4(5) . . ?
N4 C27 C28 105.7(6) . . ?
C28 C27 C24 111.2(7) . . ?
C26 C27 N4 110.2(7) . . ?
C26 C27 C24 118.0(7) . . ?
C26 C27 C28 109.4(7) . . ?
N3 C24 C27 101.2(5) . . ?
N3 C24 C23 106.1(5) . . ?
C27 C24 C23 110.7(6) . . ?
C25 C24 N3 111.3(6) . . ?
C25 C24 C27 118.5(7) . . ?
C25 C24 C23 108.4(7) . . ?
F3 C8 F1 104.5(7) . . ?
F3 C8 C9 111.5(7) . . ?
F1 C8 C9 112.1(7) . . ?
F2 C8 F3 107.7(7) . . ?
F2 C8 F1 105.8(8) . . ?
F2 C8 C9 114.6(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F8 C13 C14 112.8(7) . . ?
F9 C13 F8 106.2(6) . . ?
F9 C13 C14 110.3(7) . . ?
F7 C13 F8 108.0(7) . . ?
F7 C13 F9 107.9(8) . . ?
F7 C13 C14 111.3(6) . . ?
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 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F5 C12 F6 105.3(9) . . ?
F5 C12 C11 113.0(7) . . ?
F6 C12 C11 112.8(7) . . ?
F4 C12 F5 107.1(10) . . ?
F4 C12 F6 107.0(8) . . ?
F4 C12 C11 111.2(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F15 C18 C19 112.8(6) . . ?
F13 C18 F15 108.4(7) . . ?
F13 C18 C19 109.9(6) . . ?
F14 C18 F15 107.9(7) . . ?
F14 C18 F13 106.9(7) . . ?
F14 C18 C19 110.7(6) . . ?
C9 C10 C11 122.2(6) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
F27 C49 C50 111.5(6) . . ?
F25 C49 F27 105.3(7) . . ?
F25 C49 F26 107.8(7) . . ?
F25 C49 C50 111.9(7) . . ?
F26 C49 F27 106.4(7) . . ?
F26 C49 C50 113.5(7) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C54 Cl2 112.4(5) . . ?
Cl1 C54 H54A 109.1 . . ?
Cl1 C54 H54B 109.1 . . ?
Cl2 C54 H54A 109.1 . . ?
Cl2 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 N2 C7 -61.5(7) . . . . ?
Gd1 O2 N2 C5 112.3(5) . . . . ?
Gd1 O8 C21 C22 -163.3(4) . . . . ?
Gd1 O8 C21 C20 16.5(10) . . . . ?
Gd1 O6 C16 C15 12.7(10) . . . . ?
Gd1 O6 C16 C17 -165.1(4) . . . . ?
Gd1 O7 C19 C20 -26.0(9) . . . . ?
Gd1 O7 C19 C18 156.3(5) . . . . ?
Gd1 O9 N3 C29 67.4(8) . . . . ?
Gd1 O9 N3 C24 -106.5(6) . . . . ?
Gd1 O4 C11 C12 160.4(6) . . . . ?
Gd1 O4 C11 C10 -21.3(12) . . . . ?
Gd1 O5 C14 C15 -14.2(10) . . . . ?
Gd1 O5 C14 C13 166.4(5) . . . . ?
Gd1 O3 C9 C8 -161.0(5) . . . . ?
Gd1 O3 C9 C10 18.8(12) . . . . ?
Co1 O13 C50 C51 -12.4(9) . . . . ?
Co1 O13 C50 C49 168.1(4) . . . . ?
Co1 O12 C47 C46 -9.5(9) . . . . ?
Co1 O12 C47 C48 176.4(4) . . . . ?
Co1 O11 C45 C46 4.0(9) . . . . ?
Co1 O11 C45 C44 -177.6(4) . . . . ?
Co1 O14 C52 C53 -157.5(4) . . . . ?
Co1 O14 C52 C51 21.5(9) . . . . ?
Co1 N6 C38 C39 -4.2(6) . . . . ?
Co1 N6 C38 C37 174.0(4) . . . . ?
Co1 N7 C39 C38 -0.2(6) . . . . ?
Co1 N7 C39 C40 179.9(4) . . . . ?
Co1 N7 C43 C42 179.0(5) . . . . ?
F12 C17 C16 O6 -50.0(7) . . . . ?
F12 C17 C16 C15 132.0(6) . . . . ?
F11 C17 C16 O6 -171.7(5) . . . . ?
F11 C17 C16 C15 10.3(8) . . . . ?
F10 C17 C16 O6 68.8(7) . . . . ?
F10 C17 C16 C15 -109.2(7) . . . . ?
F18 C22 C21 O8 -47.8(9) . . . . ?
F18 C22 C21 C20 132.3(7) . . . . ?
F16 C22 C21 O8 -173.3(7) . . . . ?
F16 C22 C21 C20 6.8(10) . . . . ?
F17 C22 C21 O8 68.2(8) . . . . ?
F17 C22 C21 C20 -111.6(7) . . . . ?
O13 C50 C51 C52 -7.5(11) . . . . ?
O13 C50 C49 F27 54.7(9) . . . . ?
O13 C50 C49 F25 -62.9(8) . . . . ?
O13 C50 C49 F26 174.8(7) . . . . ?
O2 N2 C7 N1 179.6(5) . . . . ?
O2 N2 C7 C32 0.2(9) . . . . ?
O2 N2 C5 C2 171.7(5) . . . . ?
O2 N2 C5 C6 49.7(7) . . . . ?
O2 N2 C5 C4 -68.8(7) . . . . ?
O8 C21 C20 C19 4.1(11) . . . . ?
O7 C19 C20 C21 0.6(10) . . . . ?
O7 C19 C18 F15 -176.7(6) . . . . ?
O7 C19 C18 F13 62.3(8) . . . . ?
O7 C19 C18 F14 -55.7(9) . . . . ?
O9 N3 C29 N4 179.2(5) . . . . ?
O9 N3 C29 C30 -5.6(9) . . . . ?
O9 N3 C24 C27 -167.8(5) . . . . ?
O9 N3 C24 C23 76.6(7) . . . . ?
O9 N3 C24 C25 -41.0(8) . . . . ?
O12 C47 C46 C45 -2.2(10) . . . . ?
O12 C47 C48 F23 -29.8(8) . . . . ?
O12 C47 C48 F24 -148.9(6) . . . . ?
O12 C47 C48 F22 91.3(7) . . . . ?
O11 C45 C44 F21 -171.3(6) . . . . ?
O11 C45 C44 F20 68.0(7) . . . . ?
O11 C45 C44 F19 -48.8(9) . . . . ?
O4 C11 C12 F5 -28.9(13) . . . . ?
O4 C11 C12 F6 -148.2(8) . . . . ?
O4 C11 C12 F4 91.6(10) . . . . ?
O4 C11 C10 C9 -1.3(14) . . . . ?
O14 C52 C53 F28 -174.1(5) . . . . ?
O14 C52 C53 F30 -56.6(7) . . . . ?
O14 C52 C53 F29 64.1(7) . . . . ?
O14 C52 C51 C50 2.6(10) . . . . ?
O1 N1 C7 N2 178.0(5) . . . . ?
O1 N1 C7 C32 -2.6(9) . . . . ?
O1 N1 C2 C5 173.5(5) . . . . ?
O1 N1 C2 C1 51.9(7) . . . . ?
O1 N1 C2 C3 -66.4(7) . . . . ?
O5 C14 C13 F8 -164.2(6) . . . . ?
O5 C14 C13 F9 77.1(8) . . . . ?
O5 C14 C13 F7 -42.6(10) . . . . ?
O3 C9 C8 F3 -60.3(9) . . . . ?
O3 C9 C8 F1 56.4(9) . . . . ?
O3 C9 C8 F2 177.0(8) . . . . ?
O3 C9 C10 C11 3.6(14) . . . . ?
O10 N4 C29 N3 178.6(5) . . . . ?
O10 N4 C29 C30 3.3(9) . . . . ?
O10 N4 C27 C24 -168.3(6) . . . . ?
O10 N4 C27 C28 75.6(8) . . . . ?
O10 N4 C27 C26 -42.5(9) . . . . ?
N5 N6 C38 C39 -178.7(4) . . . . ?
N5 N6 C38 C37 -0.5(6) . . . . ?
N5 C34 C35 C30 -179.1(5) . . . . ?
N5 C36 C37 C38 -1.1(7) . . . . ?
N6 N5 C34 C33 125.2(5) . . . . ?
N6 N5 C34 C35 -57.6(7) . . . . ?
N6 N5 C36 C37 0.9(7) . . . . ?
N6 C38 C39 N7 3.0(7) . . . . ?
N6 C38 C39 C40 -177.1(5) . . . . ?
N6 C38 C37 C36 1.0(7) . . . . ?
N2 C7 C32 C33 153.4(5) . . . . ?
N2 C7 C32 C31 -27.3(8) . . . . ?
N2 C5 C2 N1 15.2(6) . . . . ?
N2 C5 C2 C1 132.2(5) . . . . ?
N2 C5 C2 C3 -98.5(5) . . . . ?
N7 C39 C40 C41 1.3(8) . . . . ?
N1 C7 C32 C33 -25.8(8) . . . . ?
N1 C7 C32 C31 153.5(6) . . . . ?
N4 C27 C24 N3 -19.6(6) . . . . ?
N4 C27 C24 C23 92.6(6) . . . . ?
N4 C27 C24 C25 -141.4(7) . . . . ?
C7 N2 C5 C2 -13.8(6) . . . . ?
C7 N2 C5 C6 -135.7(6) . . . . ?
C7 N2 C5 C4 105.8(6) . . . . ?
C7 N1 C2 C5 -14.1(6) . . . . ?
C7 N1 C2 C1 -135.7(5) . . . . ?
C7 N1 C2 C3 106.0(6) . . . . ?
C33 C34 C35 C30 -2.0(8) . . . . ?
C31 C30 C29 N4 -158.3(5) . . . . ?
C31 C30 C29 N3 27.3(8) . . . . ?
C47 C46 C45 O11 5.3(10) . . . . ?
C47 C46 C45 C44 -173.1(6) . . . . ?
C34 N5 N6 Co1 11.3(8) . . . . ?
C34 N5 N6 C38 -176.5(5) . . . . ?
C34 N5 C36 C37 176.9(5) . . . . ?
C34 C33 C32 C7 -179.5(5) . . . . ?
C34 C33 C32 C31 1.2(7) . . . . ?
C34 C35 C30 C31 -3.5(8) . . . . ?
C34 C35 C30 C29 172.1(5) . . . . ?
C32 C33 C34 N5 -179.7(4) . . . . ?
C32 C33 C34 C35 3.2(8) . . . . ?
C32 C31 C30 C35 7.9(8) . . . . ?
C32 C31 C30 C29 -167.9(5) . . . . ?
C38 C39 C40 C41 -178.5(5) . . . . ?
C39 N7 C43 C42 -2.2(8) . . . . ?
C39 C38 C37 C36 178.9(6) . . . . ?
C39 C40 C41 C42 -2.6(8) . . . . ?
C36 N5 N6 Co1 -172.4(4) . . . . ?
C36 N5 N6 C38 -0.2(6) . . . . ?
C36 N5 C34 C33 -50.4(8) . . . . ?
C36 N5 C34 C35 126.7(6) . . . . ?
C35 C30 C29 N4 26.0(8) . . . . ?
C35 C30 C29 N3 -148.4(5) . . . . ?
C46 C47 C48 F23 155.5(6) . . . . ?
C46 C47 C48 F24 36.3(8) . . . . ?
C46 C47 C48 F22 -83.5(8) . . . . ?
C46 C45 C44 F21 7.3(10) . . . . ?
C46 C45 C44 F20 -113.4(7) . . . . ?
C46 C45 C44 F19 129.8(7) . . . . ?
C40 C41 C42 C43 1.5(9) . . . . ?
C41 C42 C43 N7 0.9(9) . . . . ?
C30 C31 C32 C7 174.0(5) . . . . ?
C30 C31 C32 C33 -6.6(8) . . . . ?
C37 C38 C39 N7 -174.8(6) . . . . ?
C37 C38 C39 C40 5.1(9) . . . . ?
C29 N4 C27 C24 18.1(7) . . . . ?
C29 N4 C27 C28 -98.0(7) . . . . ?
C29 N4 C27 C26 143.9(7) . . . . ?
C29 N3 C24 C27 17.4(7) . . . . ?
C29 N3 C24 C23 -98.1(6) . . . . ?
C29 N3 C24 C25 144.2(7) . . . . ?
C15 C14 C13 F8 16.3(10) . . . . ?
C15 C14 C13 F9 -102.3(8) . . . . ?
C15 C14 C13 F7 137.9(8) . . . . ?
C5 N2 C7 N1 5.4(6) . . . . ?
C5 N2 C7 C32 -173.9(5) . . . . ?
C22 C21 C20 C19 -176.0(6) . . . . ?
C43 N7 C39 C38 -179.1(5) . . . . ?
C43 N7 C39 C40 1.0(8) . . . . ?
C48 C47 C46 C45 171.8(6) . . . . ?
C53 C52 C51 C50 -178.4(6) . . . . ?
C2 N1 C7 N2 6.2(7) . . . . ?
C2 N1 C7 C32 -174.5(5) . . . . ?
C16 C15 C14 O5 1.4(10) . . . . ?
C16 C15 C14 C13 -179.2(6) . . . . ?
C20 C19 C18 F15 5.3(10) . . . . ?
C20 C19 C18 F13 -115.7(7) . . . . ?
C20 C19 C18 F14 126.3(7) . . . . ?
C51 C52 C53 F28 6.8(8) . . . . ?
C51 C52 C53 F30 124.4(6) . . . . ?
C51 C52 C53 F29 -115.0(6) . . . . ?
C51 C50 C49 F27 -124.9(7) . . . . ?
C51 C50 C49 F25 117.5(8) . . . . ?
C51 C50 C49 F26 -4.7(10) . . . . ?
C14 C15 C16 O6 -0.4(10) . . . . ?
C14 C15 C16 C17 177.2(6) . . . . ?
C27 N4 C29 N3 -8.0(7) . . . . ?
C27 N4 C29 C30 176.8(5) . . . . ?
C24 N3 C29 N4 -6.6(7) . . . . ?
C24 N3 C29 C30 168.6(5) . . . . ?
C8 C9 C10 C11 -176.5(8) . . . . ?
C6 C5 C2 N1 132.2(6) . . . . ?
C6 C5 C2 C1 -110.7(7) . . . . ?
C6 C5 C2 C3 18.6(8) . . . . ?
C28 C27 C24 N3 92.5(7) . . . . ?
C28 C27 C24 C23 -155.4(6) . . . . ?
C28 C27 C24 C25 -29.4(9) . . . . ?
C4 C5 C2 N1 -98.2(6) . . . . ?
C4 C5 C2 C1 18.8(7) . . . . ?
C4 C5 C2 C3 148.1(5) . . . . ?
C12 C11 C10 C9 177.0(8) . . . . ?
C18 C19 C20 C21 178.2(6) . . . . ?
C10 C9 C8 F3 119.9(8) . . . . ?
C10 C9 C8 F1 -123.4(8) . . . . ?
C10 C9 C8 F2 -2.8(12) . . . . ?
C10 C11 C12 F5 152.6(9) . . . . ?
C10 C11 C12 F6 33.3(12) . . . . ?
C10 C11 C12 F4 -86.9(11) . . . . ?
C49 C50 C51 C52 172.0(6) . . . . ?
C26 C27 C24 N3 -140.0(7) . . . . ?
C26 C27 C24 C23 -27.9(9) . . . . ?
C26 C27 C24 C25 98.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbco
_database_code_depnum_ccdc_archive 'CCDC 1959310'
loop_
_audit_author_name
_audit_author_address
'Lu Xi'
;Nankai university
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Co F30 N7 O14 Tb, C H2 Cl2'
_chemical_formula_sum            'C54 H40 Cl2 Co F30 N7 O14 Tb'
_chemical_formula_weight         1869.68
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.211(2)
_cell_length_b                   13.355(3)
_cell_length_c                   23.318(5)
_cell_angle_alpha                92.09(3)
_cell_angle_beta                 104.23(3)
_cell_angle_gamma                105.23(3)
_cell_volume                     3535.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10450
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8465
_cell_measurement_theta_min      1.5895
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1842
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31063
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10630
_reflns_number_total             12419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+58.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          ?
_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:
 C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C31(H31), C36(H36), C35(H35), C46(H46), C40(H40), C41(H41),
 C37(H37), C15(H15), C42(H42), C43(H43), C20(H20), C51(H51), C10(H10)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.13319(4) 0.25980(4) 0.34543(2) 0.02821(15) Uani 1 1 d . . . . .
Co1 Co 0.40523(11) 0.67946(9) 0.09423(5) 0.0280(3) Uani 1 1 d . . . . .
F12 F 0.1825(7) 0.4449(5) 0.5431(3) 0.0597(19) Uani 1 1 d . . . . .
F28 F -0.0164(6) 0.7111(6) 0.1066(3) 0.0598(18) Uani 1 1 d . . . . .
F30 F 0.0728(6) 0.6386(6) 0.1774(3) 0.0547(17) Uani 1 1 d . . . . .
F21 F 0.4899(7) 1.0954(4) 0.1381(3) 0.0536(17) Uani 1 1 d . . . . .
F29 F 0.1452(6) 0.8024(5) 0.1686(3) 0.0615(19) Uani 1 1 d . . . . .
F23 F 0.5879(6) 0.7468(5) 0.2968(3) 0.0557(18) Uani 1 1 d . . . . .
F20 F 0.3213(8) 1.0091(6) 0.0834(3) 0.072(2) Uani 1 1 d . . . . .
F3 F -0.0510(8) -0.1235(5) 0.3589(4) 0.072(2) Uani 1 1 d . . . . .
F11 F 0.2329(7) 0.3320(6) 0.5996(3) 0.067(2) Uani 1 1 d . . . . .
F15 F 0.4593(7) 0.1066(7) 0.2595(4) 0.085(3) Uani 1 1 d . . . . .
F27 F 0.1180(7) 0.5192(6) -0.0868(3) 0.076(3) Uani 1 1 d . . . . .
F10 F 0.0598(7) 0.2964(6) 0.5419(3) 0.068(2) Uani 1 1 d . . . . .
F13 F 0.2905(7) 0.0845(8) 0.1971(4) 0.085(3) Uani 1 1 d . . . . .
F18 F 0.4990(7) 0.5455(6) 0.3431(4) 0.075(2) Uani 1 1 d . . . . .
F24 F 0.5765(9) 0.9031(6) 0.3057(3) 0.081(3) Uani 1 1 d . . . . .
F8 F 0.4077(8) 0.0876(7) 0.5304(4) 0.083(3) Uani 1 1 d . . . . .
F19 F 0.4743(12) 1.0265(6) 0.0518(4) 0.111(4) Uani 1 1 d . . . . .
F14 F 0.3042(9) 0.0098(6) 0.2768(5) 0.098(3) Uani 1 1 d . . . . .
F16 F 0.6116(7) 0.4474(7) 0.3466(6) 0.117(4) Uani 1 1 d . . . . .
F17 F 0.5475(8) 0.4727(8) 0.4198(4) 0.096(3) Uani 1 1 d . . . . .
F9 F 0.4994(8) 0.1613(9) 0.4718(4) 0.093(3) Uani 1 1 d . . . . .
F25 F 0.1754(11) 0.6792(7) -0.0981(3) 0.108(4) Uani 1 1 d . . . . .
F1 F 0.0724(10) -0.0580(7) 0.4412(4) 0.101(3) Uani 1 1 d . . . . .
F26 F 0.0083(9) 0.6179(10) -0.0794(4) 0.126(5) Uani 1 1 d . . . . .
F5 F -0.1916(13) 0.3340(9) 0.4098(8) 0.158(7) Uani 1 1 d . . . . .
F7 F 0.3565(11) 0.0291(8) 0.4392(5) 0.138(5) Uani 1 1 d . . . . .
F2 F -0.1105(12) -0.0962(8) 0.4354(6) 0.144(6) Uani 1 1 d . . . . .
F22 F 0.7152(7) 0.8709(8) 0.2739(4) 0.089(3) Uani 1 1 d . . . . .
F6 F -0.2381(12) 0.2048(10) 0.4543(6) 0.145(5) Uani 1 1 d . . . . .
F4 F -0.3109(11) 0.2029(15) 0.3647(7) 0.206(8) Uani 1 1 d . . . . .
O13 O 0.2836(6) 0.6267(5) 0.0122(3) 0.0376(16) Uani 1 1 d . . . . .
O2 O -0.0053(5) 0.2045(5) 0.2480(3) 0.0301(14) Uani 1 1 d . . . . .
O8 O 0.3181(6) 0.3791(5) 0.3475(3) 0.0379(16) Uani 1 1 d . . . . .
O6 O 0.1596(6) 0.3194(6) 0.4446(3) 0.0384(16) Uani 1 1 d . . . . .
O7 O 0.2203(6) 0.1804(5) 0.2838(3) 0.0301(14) Uani 1 1 d . . . . .
O9 O 0.1009(6) 0.4244(5) 0.3280(3) 0.0331(15) Uani 1 1 d . . . . .
O12 O 0.5089(6) 0.7313(5) 0.1800(3) 0.0334(15) Uani 1 1 d . . . . .
O11 O 0.4096(6) 0.8324(5) 0.0823(3) 0.0361(16) Uani 1 1 d . . . . .
O4 O -0.0579(6) 0.2535(5) 0.3586(3) 0.0381(16) Uani 1 1 d . . . . .
O14 O 0.2608(6) 0.6689(5) 0.1277(3) 0.0363(15) Uani 1 1 d . . . . .
O1 O 0.0854(7) 0.1626(5) 0.0682(3) 0.0436(18) Uani 1 1 d . . . . .
O5 O 0.2813(6) 0.1946(6) 0.4069(3) 0.0396(17) Uani 1 1 d . . . . .
O3 O 0.0454(6) 0.0913(5) 0.3636(3) 0.0377(16) Uani 1 1 d . . . . .
O10 O 0.3289(7) 0.7132(5) 0.2644(3) 0.0471(19) Uani 1 1 d . . . . .
N5 N 0.4270(7) 0.4532(5) 0.1418(3) 0.0279(16) Uani 1 1 d . . . . .
N6 N 0.4527(6) 0.5374(5) 0.1117(3) 0.0260(16) Uani 1 1 d . . . . .
N2 N -0.0042(6) 0.1649(6) 0.1965(3) 0.0272(16) Uani 1 1 d . . . . .
N7 N 0.5434(7) 0.6894(6) 0.0519(3) 0.0283(17) Uani 1 1 d . . . . .
N1 N 0.0392(7) 0.1445(6) 0.1117(3) 0.0317(18) Uani 1 1 d . . . . .
N4 N 0.2687(8) 0.6568(6) 0.2943(4) 0.0379(19) Uani 1 1 d . . . . .
N3 N 0.1620(7) 0.5199(6) 0.3239(4) 0.0318(18) Uani 1 1 d . . . . .
C7 C 0.0633(8) 0.2094(7) 0.1619(4) 0.0287(19) Uani 1 1 d . . . . .
C33 C 0.2475(8) 0.3347(7) 0.1526(4) 0.0276(19) Uani 1 1 d . . . . .
H33 H 0.2573 0.2847 0.1269 0.033 Uiso 1 1 calc R . . . .
C31 C 0.1372(8) 0.3881(7) 0.2144(4) 0.0267(19) Uani 1 1 d . . . . .
H31 H 0.0693 0.3755 0.2276 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5297(8) 0.8196(7) 0.2064(4) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.3294(8) 0.4333(7) 0.1680(4) 0.0280(19) Uani 1 1 d . . . . .
C32 C 0.1510(8) 0.3130(7) 0.1766(4) 0.0260(19) Uani 1 1 d . . . . .
C38 C 0.5427(8) 0.5275(7) 0.0914(4) 0.0267(19) Uani 1 1 d . . . . .
C39 C 0.5926(8) 0.6087(7) 0.0566(4) 0.0266(19) Uani 1 1 d . . . . .
C36 C 0.4987(9) 0.3917(8) 0.1402(5) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.4962 0.3299 0.1576 0.044 Uiso 1 1 calc R . . . .
C35 C 0.3207(8) 0.5074(7) 0.2084(4) 0.0269(19) Uani 1 1 d . . . . .
H35 H 0.3773 0.5718 0.2189 0.032 Uiso 1 1 calc R . . . .
C46 C 0.5027(9) 0.9087(7) 0.1828(4) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.5210 0.9693 0.2084 0.039 Uiso 1 1 calc R . . . .
C45 C 0.4497(9) 0.9092(7) 0.1229(4) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.6832(8) 0.6053(7) 0.0317(4) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.7150 0.5490 0.0352 0.037 Uiso 1 1 calc R . . . .
C41 C 0.7259(9) 0.6884(8) 0.0012(4) 0.035(2) Uani 1 1 d . . . . .
H41 H 0.7881 0.6890 -0.0154 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2247(8) 0.4831(7) 0.2331(4) 0.0277(19) Uani 1 1 d . . . . .
C37 C 0.5746(9) 0.4367(7) 0.1088(5) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.6348 0.4130 0.1005 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2167(8) 0.5507(7) 0.2823(4) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.2835(10) 0.2325(8) 0.5072(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.3130 0.2203 0.5462 0.050 Uiso 1 1 calc R . . . .
C42 C 0.6748(9) 0.7699(8) -0.0043(4) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.7020 0.8255 -0.0249 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3249(9) 0.1903(8) 0.2858(4) 0.032(2) Uani 1 1 d . . . . .
C5 C -0.0769(9) 0.0543(7) 0.1725(4) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.5199(10) 0.4592(9) 0.3613(6) 0.052(3) Uani 1 1 d . . . . .
C52 C 0.1643(9) 0.6783(7) 0.0988(5) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.1803(10) 0.6389(8) -0.0002(5) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.5841(9) 0.7681(7) 0.0207(4) 0.033(2) Uani 1 1 d . . . . .
H43 H 0.5492 0.8224 0.0161 0.040 Uiso 1 1 calc R . . . .
C48 C 0.6021(10) 0.8342(8) 0.2707(5) 0.044(3) Uani 1 1 d . . . . .
C53 C 0.0916(9) 0.7098(9) 0.1379(5) 0.045(3) Uani 1 1 d . . . . .
C2 C -0.0636(9) 0.0491(7) 0.1079(4) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.4099(8) 0.3648(8) 0.3382(5) 0.036(2) Uani 1 1 d . . . . .
C9 C -0.0320(10) 0.0523(9) 0.3898(5) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.1728(10) 0.3433(9) 0.5460(5) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.2097(9) 0.2969(8) 0.4948(4) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.4233(9) 0.2755(8) 0.3108(5) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.4977 0.2726 0.3090 0.048 Uiso 1 1 calc R . . . .
C11 C -0.1198(10) 0.1952(10) 0.3866(6) 0.055(3) Uani 1 1 d . . . . .
C44 C 0.4348(12) 1.0110(9) 0.0995(5) 0.048(3) Uani 1 1 d . . . . .
C51 C 0.1206(10) 0.6671(8) 0.0368(5) 0.042(3) Uani 1 1 d . . . . .
H51 H 0.0484 0.6794 0.0204 0.050 Uiso 1 1 calc R . . . .
C14 C 0.3131(9) 0.1859(8) 0.4601(5) 0.042(2) Uani 1 1 d . . . . .
C1 C -0.0321(11) -0.0474(8) 0.0874(5) 0.047(3) Uani 1 1 d . . . . .
H1A H -0.0274 -0.0445 0.0470 0.071 Uiso 1 1 calc GR . . . .
H1B H -0.0917 -0.1091 0.0899 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.0424 -0.0492 0.1125 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.2368(11) 0.7022(9) 0.3467(5) 0.050(3) Uani 1 1 d . . . . .
C24 C 0.1840(12) 0.6053(9) 0.3733(6) 0.059(3) Uani 1 1 d . . . . .
C8 C -0.0308(13) -0.0559(10) 0.4074(6) 0.058(3) Uani 1 1 d . . . . .
C6 C -0.1992(10) 0.0402(10) 0.1784(6) 0.061(4) Uani 1 1 d . . . . .
H6A H -0.1968 0.0517 0.2196 0.092 Uiso 1 1 calc GR . . . .
H6B H -0.2463 -0.0295 0.1628 0.092 Uiso 1 1 calc GR . . . .
H6C H -0.2329 0.0893 0.1566 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.2880(14) 0.5860(12) 0.4255(6) 0.080(4) Uani 1 1 d . . . . .
H23A H 0.2614 0.5188 0.4387 0.120 Uiso 1 1 calc GR . . . .
H23B H 0.3093 0.6393 0.4582 0.120 Uiso 1 1 calc GR . . . .
H23C H 0.3553 0.5884 0.4107 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.3954(12) 0.1148(11) 0.4751(5) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.1373(17) 0.7522(13) 0.3177(8) 0.105(6) Uani 1 1 d . . . . .
H28A H 0.1617 0.7963 0.2889 0.157 Uiso 1 1 calc GR . . . .
H28B H 0.1218 0.7930 0.3480 0.157 Uiso 1 1 calc GR . . . .
H28C H 0.0670 0.6980 0.2984 0.157 Uiso 1 1 calc GR . . . .
C3 C -0.1677(10) 0.0659(9) 0.0606(5) 0.051(3) Uani 1 1 d . . . . .
H3A H -0.1929 0.1216 0.0755 0.076 Uiso 1 1 calc GR . . . .
H3B H -0.2316 0.0029 0.0516 0.076 Uiso 1 1 calc GR . . . .
H3C H -0.1438 0.0836 0.0251 0.076 Uiso 1 1 calc GR . . . .
C4 C -0.0176(12) -0.0180(8) 0.2127(5) 0.053(3) Uani 1 1 d . . . . .
H4A H 0.0632 -0.0040 0.2118 0.080 Uiso 1 1 calc GR . . . .
H4B H -0.0582 -0.0896 0.1981 0.080 Uiso 1 1 calc GR . . . .
H4C H -0.0213 -0.0048 0.2528 0.080 Uiso 1 1 calc GR . . . .
C12 C -0.2169(14) 0.2349(13) 0.4019(8) 0.077(4) Uani 1 1 d . . . . .
C25 C 0.0869(15) 0.5950(13) 0.3989(8) 0.104(6) Uani 1 1 d . . . . .
H25A H 0.0166 0.5896 0.3680 0.156 Uiso 1 1 calc GR . . . .
H25B H 0.1022 0.6550 0.4266 0.156 Uiso 1 1 calc GR . . . .
H25C H 0.0769 0.5333 0.4192 0.156 Uiso 1 1 calc GR . . . .
C18 C 0.3460(11) 0.0960(10) 0.2550(6) 0.055(3) Uani 1 1 d . . . . .
C10 C -0.1131(12) 0.0965(10) 0.4039(6) 0.063(4) Uani 1 1 d . . . . .
H10 H -0.1639 0.0610 0.4250 0.075 Uiso 1 1 calc R . . . .
C49 C 0.1187(13) 0.6138(10) -0.0664(5) 0.059(4) Uani 1 1 d . . . . .
C26 C 0.3346(18) 0.7896(12) 0.3820(7) 0.113(6) Uani 1 1 d . . . . .
H26A H 0.3983 0.7635 0.4020 0.170 Uiso 1 1 calc GR . . . .
H26B H 0.3079 0.8230 0.4109 0.170 Uiso 1 1 calc GR . . . .
H26C H 0.3611 0.8392 0.3561 0.170 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8733(4) 0.4923(4) 0.2287(2) 0.1090(14) Uani 1 1 d . . . . .
Cl2 Cl 0.7147(5) 0.2853(4) 0.2308(3) 0.1236(17) Uani 1 1 d . . . . .
C54 C 0.8143(15) 0.4003(15) 0.2736(8) 0.101(5) Uani 1 1 d . . . . .
H54A H 0.7739 0.4317 0.2969 0.121 Uiso 1 1 calc R . . . .
H54B H 0.8781 0.3820 0.3009 0.121 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tb1 O2 2.429(6) . ?
Tb1 O8 2.385(7) . ?
Tb1 O6 2.334(7) . ?
Tb1 O7 2.357(6) . ?
Tb1 O9 2.365(6) . ?
Tb1 O4 2.408(7) . ?
Tb1 O5 2.393(7) . ?
Tb1 O3 2.328(7) . ?
Co1 O13 2.077(7) . ?
Co1 O12 2.068(7) . ?
Co1 O11 2.061(6) . ?
Co1 O14 2.073(7) . ?
Co1 N6 2.150(7) . ?
Co1 N7 2.134(8) . ?
F12 C17 1.337(13) . ?
F28 C53 1.346(12) . ?
F30 C53 1.363(13) . ?
F21 C44 1.329(13) . ?
F29 C53 1.323(13) . ?
F23 C48 1.328(12) . ?
F20 C44 1.337(15) . ?
F3 C8 1.350(15) . ?
F11 C17 1.321(13) . ?
F15 C18 1.331(13) . ?
F27 C49 1.331(13) . ?
F10 C17 1.334(13) . ?
F13 C18 1.337(16) . ?
F18 C22 1.308(14) . ?
F24 C48 1.353(13) . ?
F8 C13 1.335(14) . ?
F19 C44 1.318(13) . ?
F14 C18 1.306(16) . ?
F16 C22 1.294(13) . ?
F17 C22 1.315(15) . ?
F9 C13 1.282(16) . ?
F25 C49 1.330(17) . ?
F1 C8 1.320(17) . ?
F26 C49 1.324(16) . ?
F5 C12 1.273(19) . ?
F7 C13 1.298(15) . ?
F2 C8 1.314(14) . ?
F22 C48 1.322(14) . ?
F6 C12 1.363(17) . ?
F4 C12 1.22(2) . ?
O13 C50 1.278(13) . ?
O2 N2 1.299(9) . ?
O8 C21 1.253(11) . ?
O6 C16 1.268(13) . ?
O7 C19 1.238(11) . ?
O9 N3 1.319(10) . ?
O12 C47 1.243(11) . ?
O11 C45 1.276(11) . ?
O4 C11 1.254(13) . ?
O14 C52 1.245(11) . ?
O1 N1 1.277(10) . ?
O5 C14 1.225(12) . ?
O3 C9 1.259(13) . ?
O10 N4 1.262(11) . ?
N5 N6 1.355(10) . ?
N5 C34 1.437(11) . ?
N5 C36 1.353(12) . ?
N6 C38 1.333(12) . ?
N2 C7 1.336(12) . ?
N2 C5 1.513(11) . ?
N7 C39 1.360(11) . ?
N7 C43 1.356(12) . ?
N1 C7 1.355(12) . ?
N1 C2 1.517(12) . ?
N4 C29 1.379(12) . ?
N4 C27 1.522(13) . ?
N3 C29 1.327(12) . ?
N3 C24 1.513(13) . ?
C7 C32 1.478(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(13) . ?
C33 C32 1.394(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(12) . ?
C31 C30 1.400(12) . ?
C47 C46 1.411(13) . ?
C47 C48 1.519(14) . ?
C34 C35 1.384(12) . ?
C38 C39 1.472(12) . ?
C38 C37 1.412(13) . ?
C39 C40 1.379(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.352(14) . ?
C35 H35 0.9300 . ?
C35 C30 1.399(13) . ?
C46 H46 0.9300 . ?
C46 C45 1.389(14) . ?
C45 C44 1.521(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(14) . ?
C30 C29 1.471(12) . ?
C37 H37 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.389(16) . ?
C15 C14 1.410(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(14) . ?
C19 C20 1.402(14) . ?
C19 C18 1.538(14) . ?
C5 C2 1.557(13) . ?
C5 C6 1.497(15) . ?
C5 C4 1.559(15) . ?
C22 C21 1.546(15) . ?
C52 C53 1.537(15) . ?
C52 C51 1.402(15) . ?
C50 C51 1.359(16) . ?
C50 C49 1.523(15) . ?
C43 H43 0.9300 . ?
C2 C1 1.531(14) . ?
C2 C3 1.537(14) . ?
C21 C20 1.398(14) . ?
C9 C8 1.519(17) . ?
C9 C10 1.375(16) . ?
C17 C16 1.539(14) . ?
C20 H20 0.9300 . ?
C11 C12 1.528(17) . ?
C11 C10 1.410(18) . ?
C51 H51 0.9300 . ?
C14 C13 1.544(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C27 C24 1.513(17) . ?
C27 C28 1.560(19) . ?
C27 C26 1.477(19) . ?
C24 C23 1.612(19) . ?
C24 C25 1.431(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28A 0.9602 . ?
C28 H28B 0.9602 . ?
C28 H28C 0.9602 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 H10 0.9300 . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9601 . ?
Cl1 C54 1.767(17) . ?
Cl2 C54 1.773(19) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
_geom_angle_publ_flag
O8 Tb1 O2 116.0(2) . . ?
O8 Tb1 O4 141.9(2) . . ?
O8 Tb1 O5 73.5(2) . . ?
O6 Tb1 O2 146.0(2) . . ?
O6 Tb1 O8 89.2(2) . . ?
O6 Tb1 O7 141.7(2) . . ?
O6 Tb1 O9 83.1(2) . . ?
O6 Tb1 O4 72.5(2) . . ?
O6 Tb1 O5 71.3(2) . . ?
O7 Tb1 O2 71.1(2) . . ?
O7 Tb1 O8 72.4(2) . . ?
O7 Tb1 O9 120.4(2) . . ?
O7 Tb1 O4 140.2(2) . . ?
O7 Tb1 O5 71.3(2) . . ?
O9 Tb1 O2 83.5(2) . . ?
O9 Tb1 O8 72.4(2) . . ?
O9 Tb1 O4 72.4(2) . . ?
O9 Tb1 O5 137.2(2) . . ?
O4 Tb1 O2 73.7(2) . . ?
O5 Tb1 O2 135.4(2) . . ?
O5 Tb1 O4 127.4(2) . . ?
O3 Tb1 O2 82.8(2) . . ?
O3 Tb1 O8 143.2(2) . . ?
O3 Tb1 O6 89.9(2) . . ?
O3 Tb1 O7 86.1(2) . . ?
O3 Tb1 O9 143.8(2) . . ?
O3 Tb1 O4 71.6(2) . . ?
O3 Tb1 O5 71.4(3) . . ?
O13 Co1 N6 98.2(3) . . ?
O13 Co1 N7 89.1(3) . . ?
O12 Co1 O13 173.0(3) . . ?
O12 Co1 O14 87.1(3) . . ?
O12 Co1 N6 83.8(3) . . ?
O12 Co1 N7 97.9(3) . . ?
O11 Co1 O13 91.6(3) . . ?
O11 Co1 O12 87.9(3) . . ?
O11 Co1 O14 87.9(3) . . ?
O11 Co1 N6 164.1(3) . . ?
O11 Co1 N7 90.9(3) . . ?
O14 Co1 O13 85.9(3) . . ?
O14 Co1 N6 105.3(3) . . ?
O14 Co1 N7 174.8(3) . . ?
N7 Co1 N6 76.8(3) . . ?
C50 O13 Co1 123.0(6) . . ?
N2 O2 Tb1 136.7(5) . . ?
C21 O8 Tb1 131.6(6) . . ?
C16 O6 Tb1 135.6(7) . . ?
C19 O7 Tb1 131.1(6) . . ?
N3 O9 Tb1 138.7(5) . . ?
C47 O12 Co1 126.0(6) . . ?
C45 O11 Co1 125.9(6) . . ?
C11 O4 Tb1 130.9(7) . . ?
C52 O14 Co1 124.9(7) . . ?
C14 O5 Tb1 135.3(7) . . ?
C9 O3 Tb1 134.6(7) . . ?
N6 N5 C34 121.3(7) . . ?
C36 N5 N6 111.7(7) . . ?
C36 N5 C34 126.9(8) . . ?
N5 N6 Co1 140.5(6) . . ?
C38 N6 Co1 114.5(6) . . ?
C38 N6 N5 104.7(7) . . ?
O2 N2 C7 126.5(7) . . ?
O2 N2 C5 120.1(7) . . ?
C7 N2 C5 113.1(7) . . ?
C39 N7 Co1 116.1(6) . . ?
C43 N7 Co1 125.4(6) . . ?
C43 N7 C39 118.5(8) . . ?
O1 N1 C7 126.4(8) . . ?
O1 N1 C2 121.3(7) . . ?
C7 N1 C2 111.9(7) . . ?
O10 N4 C29 126.1(8) . . ?
O10 N4 C27 122.4(8) . . ?
C29 N4 C27 111.4(8) . . ?
O9 N3 C29 126.9(7) . . ?
O9 N3 C24 119.3(8) . . ?
C29 N3 C24 113.5(8) . . ?
N2 C7 N1 109.3(8) . . ?
N2 C7 C32 125.2(8) . . ?
N1 C7 C32 125.5(8) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.5(8) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.5(9) . . ?
C30 C31 H31 119.6 . . ?
O12 C47 C46 128.2(9) . . ?
O12 C47 C48 114.9(8) . . ?
C46 C47 C48 116.7(8) . . ?
C33 C34 N5 116.9(8) . . ?
C35 C34 N5 120.8(8) . . ?
C35 C34 C33 122.2(8) . . ?
C33 C32 C7 120.1(8) . . ?
C31 C32 C7 119.7(8) . . ?
C31 C32 C33 120.1(8) . . ?
N6 C38 C39 118.1(8) . . ?
N6 C38 C37 111.1(8) . . ?
C37 C38 C39 130.9(9) . . ?
N7 C39 C38 114.4(8) . . ?
N7 C39 C40 122.3(8) . . ?
C40 C39 C38 123.3(8) . . ?
N5 C36 H36 126.1 . . ?
N5 C36 C37 107.6(8) . . ?
C37 C36 H36 126.3 . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C30 118.3(8) . . ?
C30 C35 H35 120.9 . . ?
C47 C46 H46 118.8 . . ?
C45 C46 C47 122.5(8) . . ?
C45 C46 H46 118.7 . . ?
O11 C45 C46 127.9(8) . . ?
O11 C45 C44 112.5(8) . . ?
C46 C45 C44 119.6(9) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.3(9) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(9) . . ?
C42 C41 H41 120.3 . . ?
C31 C30 C29 117.8(8) . . ?
C35 C30 C31 120.0(8) . . ?
C35 C30 C29 122.0(8) . . ?
C38 C37 H37 127.5 . . ?
C36 C37 C38 105.0(9) . . ?
C36 C37 H37 127.5 . . ?
N4 C29 C30 125.7(9) . . ?
N3 C29 N4 108.1(8) . . ?
N3 C29 C30 126.1(8) . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(10) . . ?
C14 C15 H15 120.3 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(9) . . ?
C43 C42 H42 120.1 . . ?
O7 C19 C20 128.8(9) . . ?
O7 C19 C18 113.9(9) . . ?
C20 C19 C18 117.3(9) . . ?
N2 C5 C2 101.2(7) . . ?
N2 C5 C4 106.0(8) . . ?
C6 C5 N2 108.9(9) . . ?
C6 C5 C2 116.1(9) . . ?
C6 C5 C4 109.6(10) . . ?
C4 C5 C2 114.1(9) . . ?
F18 C22 F17 106.2(11) . . ?
F18 C22 C21 111.2(10) . . ?
F16 C22 F18 109.5(12) . . ?
F16 C22 F17 106.9(11) . . ?
F16 C22 C21 113.2(10) . . ?
F17 C22 C21 109.5(10) . . ?
O14 C52 C53 113.7(9) . . ?
O14 C52 C51 127.1(10) . . ?
C51 C52 C53 119.2(9) . . ?
O13 C50 C51 129.4(10) . . ?
O13 C50 C49 112.2(10) . . ?
C51 C50 C49 118.4(10) . . ?
N7 C43 C42 122.0(9) . . ?
N7 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
F23 C48 F24 105.6(9) . . ?
F23 C48 C47 113.5(8) . . ?
F24 C48 C47 113.3(9) . . ?
F22 C48 F23 107.6(10) . . ?
F22 C48 F24 106.3(10) . . ?
F22 C48 C47 110.1(9) . . ?
F28 C53 F30 105.3(9) . . ?
F28 C53 C52 113.1(9) . . ?
F30 C53 C52 110.0(9) . . ?
F29 C53 F28 108.2(9) . . ?
F29 C53 F30 107.8(9) . . ?
F29 C53 C52 112.1(9) . . ?
N1 C2 C5 101.8(7) . . ?
N1 C2 C1 108.6(8) . . ?
N1 C2 C3 105.9(8) . . ?
C1 C2 C5 115.4(8) . . ?
C1 C2 C3 109.8(9) . . ?
C3 C2 C5 114.5(9) . . ?
O8 C21 C22 113.8(9) . . ?
O8 C21 C20 128.0(10) . . ?
C20 C21 C22 118.2(9) . . ?
O3 C9 C8 113.6(10) . . ?
O3 C9 C10 127.6(11) . . ?
C10 C9 C8 118.8(10) . . ?
F12 C17 C16 111.4(9) . . ?
F11 C17 F12 107.9(9) . . ?
F11 C17 F10 106.6(9) . . ?
F11 C17 C16 114.2(10) . . ?
F10 C17 F12 106.7(10) . . ?
F10 C17 C16 109.7(9) . . ?
O6 C16 C15 128.4(9) . . ?
O6 C16 C17 112.2(10) . . ?
C15 C16 C17 119.2(10) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(9) . . ?
C21 C20 H20 119.9 . . ?
O4 C11 C12 115.7(11) . . ?
O4 C11 C10 127.9(11) . . ?
C10 C11 C12 116.3(11) . . ?
F21 C44 F20 106.3(9) . . ?
F21 C44 C45 114.6(9) . . ?
F20 C44 C45 111.1(10) . . ?
F19 C44 F21 106.8(10) . . ?
F19 C44 F20 106.9(11) . . ?
F19 C44 C45 110.8(8) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 C52 122.0(10) . . ?
C50 C51 H51 119.0 . . ?
O5 C14 C15 127.7(11) . . ?
O5 C14 C13 113.9(9) . . ?
C15 C14 C13 118.4(10) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.4 . . ?
C2 C1 H1C 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C27 C24 102.3(8) . . ?
N4 C27 C28 104.6(10) . . ?
C24 C27 C28 109.0(12) . . ?
C26 C27 N4 111.6(11) . . ?
C26 C27 C24 122.7(12) . . ?
C26 C27 C28 105.4(13) . . ?
N3 C24 C27 102.1(9) . . ?
N3 C24 C23 104.5(9) . . ?
C27 C24 C23 107.2(11) . . ?
C25 C24 N3 113.2(11) . . ?
C25 C24 C27 123.4(12) . . ?
C25 C24 C23 105.0(13) . . ?
F3 C8 C9 110.8(10) . . ?
F1 C8 F3 104.9(11) . . ?
F1 C8 C9 112.6(11) . . ?
F2 C8 F3 106.7(12) . . ?
F2 C8 F1 107.6(13) . . ?
F2 C8 C9 113.6(11) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.6 . . ?
C24 C23 H23C 109.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F8 C13 C14 112.8(11) . . ?
F9 C13 F8 105.8(10) . . ?
F9 C13 F7 108.2(13) . . ?
F9 C13 C14 111.1(11) . . ?
F7 C13 F8 107.1(12) . . ?
F7 C13 C14 111.5(10) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.1 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.4 . . ?
H28B C28 H28C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F5 C12 F6 103.4(15) . . ?
F5 C12 C11 113.5(12) . . ?
F6 C12 C11 112.6(13) . . ?
F4 C12 F5 108.2(17) . . ?
F4 C12 F6 105.6(15) . . ?
F4 C12 C11 112.8(15) . . ?
C24 C25 H25A 108.2 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 H25C 110.6 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F15 C18 F13 107.5(10) . . ?
F15 C18 C19 113.0(10) . . ?
F13 C18 C19 109.2(10) . . ?
F14 C18 F15 108.0(12) . . ?
F14 C18 F13 107.6(11) . . ?
F14 C18 C19 111.4(10) . . ?
C9 C10 C11 120.6(11) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.8 . . ?
F27 C49 C50 111.6(9) . . ?
F25 C49 F27 105.2(11) . . ?
F25 C49 C50 111.0(11) . . ?
F26 C49 F27 107.6(12) . . ?
F26 C49 F25 108.0(11) . . ?
F26 C49 C50 113.0(11) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 109.9 . . ?
C27 C26 H26C 110.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C54 Cl2 112.2(10) . . ?
Cl1 C54 H54A 109.2 . . ?
Cl1 C54 H54B 109.2 . . ?
Cl2 C54 H54A 109.2 . . ?
Cl2 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O2 N2 C7 -62.4(12) . . . . ?
Tb1 O2 N2 C5 112.2(8) . . . . ?
Tb1 O8 C21 C22 -163.6(7) . . . . ?
Tb1 O8 C21 C20 15.7(16) . . . . ?
Tb1 O6 C16 C15 9.5(17) . . . . ?
Tb1 O6 C16 C17 -165.6(7) . . . . ?
Tb1 O7 C19 C20 -25.3(15) . . . . ?
Tb1 O7 C19 C18 156.3(8) . . . . ?
Tb1 O9 N3 C29 66.1(13) . . . . ?
Tb1 O9 N3 C24 -108.1(10) . . . . ?
Tb1 O4 C11 C12 161.2(10) . . . . ?
Tb1 O4 C11 C10 -21(2) . . . . ?
Tb1 O5 C14 C15 -13.6(18) . . . . ?
Tb1 O5 C14 C13 166.6(8) . . . . ?
Tb1 O3 C9 C8 -160.8(8) . . . . ?
Tb1 O3 C9 C10 18.5(19) . . . . ?
Co1 O13 C50 C51 -13.8(16) . . . . ?
Co1 O13 C50 C49 168.2(7) . . . . ?
Co1 O12 C47 C46 -9.6(14) . . . . ?
Co1 O12 C47 C48 176.0(6) . . . . ?
Co1 O11 C45 C46 2.7(15) . . . . ?
Co1 O11 C45 C44 -177.5(7) . . . . ?
Co1 O14 C52 C53 -157.3(7) . . . . ?
Co1 O14 C52 C51 20.2(14) . . . . ?
Co1 N6 C38 C39 -4.1(10) . . . . ?
Co1 N6 C38 C37 175.2(6) . . . . ?
Co1 N7 C39 C38 -0.8(9) . . . . ?
Co1 N7 C39 C40 -179.6(7) . . . . ?
Co1 N7 C43 C42 178.7(7) . . . . ?
F12 C17 C16 O6 -50.1(12) . . . . ?
F12 C17 C16 C15 134.3(11) . . . . ?
F11 C17 C16 O6 -172.6(9) . . . . ?
F11 C17 C16 C15 11.7(14) . . . . ?
F10 C17 C16 O6 67.8(12) . . . . ?
F10 C17 C16 C15 -107.8(12) . . . . ?
F18 C22 C21 O8 -50.2(14) . . . . ?
F18 C22 C21 C20 130.5(11) . . . . ?
F16 C22 C21 O8 -173.9(11) . . . . ?
F16 C22 C21 C20 6.8(17) . . . . ?
F17 C22 C21 O8 66.9(13) . . . . ?
F17 C22 C21 C20 -112.4(12) . . . . ?
O13 C50 C51 C52 -6.4(18) . . . . ?
O13 C50 C49 F27 53.5(15) . . . . ?
O13 C50 C49 F25 -63.6(13) . . . . ?
O13 C50 C49 F26 174.9(11) . . . . ?
O2 N2 C7 N1 -179.8(8) . . . . ?
O2 N2 C7 C32 0.7(14) . . . . ?
O2 N2 C5 C2 171.2(8) . . . . ?
O2 N2 C5 C6 48.5(12) . . . . ?
O2 N2 C5 C4 -69.4(11) . . . . ?
O8 C21 C20 C19 4.7(17) . . . . ?
O7 C19 C20 C21 0.2(17) . . . . ?
O7 C19 C18 F15 -177.8(10) . . . . ?
O7 C19 C18 F13 62.7(13) . . . . ?
O7 C19 C18 F14 -56.0(14) . . . . ?
O9 N3 C29 N4 179.4(8) . . . . ?
O9 N3 C29 C30 -2.7(15) . . . . ?
O9 N3 C24 C27 -170.8(9) . . . . ?
O9 N3 C24 C23 77.6(12) . . . . ?
O9 N3 C24 C25 -36.0(16) . . . . ?
O12 C47 C46 C45 -2.4(16) . . . . ?
O12 C47 C48 F23 -28.8(13) . . . . ?
O12 C47 C48 F24 -149.2(9) . . . . ?
O12 C47 C48 F22 91.9(11) . . . . ?
O11 C45 C44 F21 -170.9(9) . . . . ?
O11 C45 C44 F20 68.7(11) . . . . ?
O11 C45 C44 F19 -50.0(14) . . . . ?
O4 C11 C12 F5 -31(2) . . . . ?
O4 C11 C12 F6 -147.5(14) . . . . ?
O4 C11 C12 F4 93.0(19) . . . . ?
O4 C11 C10 C9 -1(2) . . . . ?
O14 C52 C53 F28 -174.7(9) . . . . ?
O14 C52 C53 F30 -57.3(12) . . . . ?
O14 C52 C53 F29 62.6(12) . . . . ?
O14 C52 C51 C50 3.0(17) . . . . ?
O1 N1 C7 N2 178.5(9) . . . . ?
O1 N1 C7 C32 -1.9(15) . . . . ?
O1 N1 C2 C5 173.2(9) . . . . ?
O1 N1 C2 C1 51.0(12) . . . . ?
O1 N1 C2 C3 -66.8(12) . . . . ?
O5 C14 C13 F8 -165.9(10) . . . . ?
O5 C14 C13 F9 75.4(13) . . . . ?
O5 C14 C13 F7 -45.4(17) . . . . ?
O3 C9 C8 F3 -60.7(14) . . . . ?
O3 C9 C8 F1 56.4(14) . . . . ?
O3 C9 C8 F2 179.1(13) . . . . ?
O3 C9 C10 C11 3(2) . . . . ?
O10 N4 C29 N3 179.7(9) . . . . ?
O10 N4 C29 C30 1.9(16) . . . . ?
O10 N4 C27 C24 -171.1(10) . . . . ?
O10 N4 C27 C28 75.3(13) . . . . ?
O10 N4 C27 C26 -38.2(16) . . . . ?
N5 N6 C38 C39 -179.5(7) . . . . ?
N5 N6 C38 C37 -0.2(10) . . . . ?
N5 C34 C35 C30 -179.0(8) . . . . ?
N5 C36 C37 C38 -0.7(11) . . . . ?
N6 N5 C34 C33 126.3(9) . . . . ?
N6 N5 C34 C35 -56.4(12) . . . . ?
N6 N5 C36 C37 0.6(11) . . . . ?
N6 C38 C39 N7 3.3(11) . . . . ?
N6 C38 C39 C40 -177.9(8) . . . . ?
N6 C38 C37 C36 0.6(11) . . . . ?
N2 C7 C32 C33 153.3(9) . . . . ?
N2 C7 C32 C31 -26.4(13) . . . . ?
N2 C5 C2 N1 15.0(9) . . . . ?
N2 C5 C2 C1 132.3(9) . . . . ?
N2 C5 C2 C3 -98.8(9) . . . . ?
N7 C39 C40 C41 0.6(13) . . . . ?
N1 C7 C32 C33 -26.2(14) . . . . ?
N1 C7 C32 C31 154.1(9) . . . . ?
N4 C27 C24 N3 -15.1(12) . . . . ?
N4 C27 C24 C23 94.4(10) . . . . ?
N4 C27 C24 C25 -143.8(13) . . . . ?
C7 N2 C5 C2 -13.5(10) . . . . ?
C7 N2 C5 C6 -136.2(9) . . . . ?
C7 N2 C5 C4 105.9(9) . . . . ?
C7 N1 C2 C5 -13.9(10) . . . . ?
C7 N1 C2 C1 -136.0(9) . . . . ?
C7 N1 C2 C3 106.1(9) . . . . ?
C33 C34 C35 C30 -1.9(13) . . . . ?
C31 C30 C29 N4 -158.1(9) . . . . ?
C31 C30 C29 N3 24.4(14) . . . . ?
C47 C46 C45 O11 6.2(16) . . . . ?
C47 C46 C45 C44 -173.7(10) . . . . ?
C34 N5 N6 Co1 10.0(13) . . . . ?
C34 N5 N6 C38 -176.7(8) . . . . ?
C34 N5 C36 C37 176.8(9) . . . . ?
C34 C33 C32 C7 -179.4(8) . . . . ?
C34 C33 C32 C31 0.3(13) . . . . ?
C34 C35 C30 C31 -3.4(13) . . . . ?
C34 C35 C30 C29 171.4(8) . . . . ?
C32 C33 C34 N5 -179.3(7) . . . . ?
C32 C33 C34 C35 3.4(13) . . . . ?
C32 C31 C30 C35 7.2(13) . . . . ?
C32 C31 C30 C29 -167.9(8) . . . . ?
C38 C39 C40 C41 -178.1(8) . . . . ?
C39 N7 C43 C42 -2.0(14) . . . . ?
C39 C38 C37 C36 179.7(9) . . . . ?
C39 C40 C41 C42 -1.4(14) . . . . ?
C36 N5 N6 Co1 -173.6(7) . . . . ?
C36 N5 N6 C38 -0.3(10) . . . . ?
C36 N5 C34 C33 -49.5(13) . . . . ?
C36 N5 C34 C35 127.8(10) . . . . ?
C35 C30 C29 N4 26.9(14) . . . . ?
C35 C30 C29 N3 -150.5(9) . . . . ?
C46 C47 C48 F23 156.1(9) . . . . ?
C46 C47 C48 F24 35.7(13) . . . . ?
C46 C47 C48 F22 -83.2(12) . . . . ?
C46 C45 C44 F21 9.0(15) . . . . ?
C46 C45 C44 F20 -111.4(11) . . . . ?
C46 C45 C44 F19 129.9(12) . . . . ?
C40 C41 C42 C43 0.5(15) . . . . ?
C41 C42 C43 N7 1.2(15) . . . . ?
C30 C31 C32 C7 174.1(8) . . . . ?
C30 C31 C32 C33 -5.6(13) . . . . ?
C37 C38 C39 N7 -175.8(9) . . . . ?
C37 C38 C39 C40 3.0(15) . . . . ?
C29 N4 C27 C24 13.4(12) . . . . ?
C29 N4 C27 C28 -100.3(12) . . . . ?
C29 N4 C27 C26 146.3(12) . . . . ?
C29 N3 C24 C27 14.2(13) . . . . ?
C29 N3 C24 C23 -97.3(11) . . . . ?
C29 N3 C24 C25 149.0(12) . . . . ?
C15 C14 C13 F8 14.2(16) . . . . ?
C15 C14 C13 F9 -104.5(13) . . . . ?
C15 C14 C13 F7 134.7(13) . . . . ?
C5 N2 C7 N1 5.3(11) . . . . ?
C5 N2 C7 C32 -174.3(8) . . . . ?
C22 C21 C20 C19 -176.1(10) . . . . ?
C43 N7 C39 C38 179.9(8) . . . . ?
C43 N7 C39 C40 1.1(13) . . . . ?
C48 C47 C46 C45 172.0(9) . . . . ?
C53 C52 C51 C50 -179.6(10) . . . . ?
C2 N1 C7 N2 6.0(11) . . . . ?
C2 N1 C7 C32 -174.5(8) . . . . ?
C16 C15 C14 O5 0.0(18) . . . . ?
C16 C15 C14 C13 179.9(10) . . . . ?
C20 C19 C18 F15 3.7(16) . . . . ?
C20 C19 C18 F13 -115.9(11) . . . . ?
C20 C19 C18 F14 125.4(11) . . . . ?
C51 C52 C53 F28 7.6(14) . . . . ?
C51 C52 C53 F30 125.0(10) . . . . ?
C51 C52 C53 F29 -115.1(11) . . . . ?
C51 C50 C49 F27 -124.7(12) . . . . ?
C51 C50 C49 F25 118.2(12) . . . . ?
C51 C50 C49 F26 -3.3(17) . . . . ?
C14 C15 C16 O6 2.1(17) . . . . ?
C14 C15 C16 C17 177.0(9) . . . . ?
C27 N4 C29 N3 -5.0(11) . . . . ?
C27 N4 C29 C30 177.2(9) . . . . ?
C24 N3 C29 N4 -6.1(12) . . . . ?
C24 N3 C29 C30 171.8(9) . . . . ?
C8 C9 C10 C11 -177.8(13) . . . . ?
C6 C5 C2 N1 132.7(10) . . . . ?
C6 C5 C2 C1 -110.0(11) . . . . ?
C6 C5 C2 C3 18.9(13) . . . . ?
C28 C27 C24 N3 95.3(11) . . . . ?
C28 C27 C24 C23 -155.3(10) . . . . ?
C28 C27 C24 C25 -33.4(17) . . . . ?
C4 C5 C2 N1 -98.4(9) . . . . ?
C4 C5 C2 C1 18.9(12) . . . . ?
C4 C5 C2 C3 147.9(9) . . . . ?
C12 C11 C10 C9 177.2(13) . . . . ?
C18 C19 C20 C21 178.5(10) . . . . ?
C10 C9 C8 F3 119.9(13) . . . . ?
C10 C9 C8 F1 -123.0(13) . . . . ?
C10 C9 C8 F2 0(2) . . . . ?
C10 C11 C12 F5 151.4(16) . . . . ?
C10 C11 C12 F6 34(2) . . . . ?
C10 C11 C12 F4 -85(2) . . . . ?
C49 C50 C51 C52 171.5(10) . . . . ?
C26 C27 C24 N3 -141.1(13) . . . . ?
C26 C27 C24 C23 -31.6(16) . . . . ?
C26 C27 C24 C25 90.3(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dyco
_database_code_depnum_ccdc_archive 'CCDC 1959311'
loop_
_audit_author_name
_audit_author_address
'Lu Xi'
;Nankai university
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Co Dy F30 N7 O14, C H2 Cl2'
_chemical_formula_sum            'C54 H40 Cl2 Co Dy F30 N7 O14'
_chemical_formula_weight         1873.26
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.180(2)
_cell_length_b                   13.325(3)
_cell_length_c                   23.270(5)
_cell_angle_alpha                92.00(3)
_cell_angle_beta                 104.14(3)
_cell_angle_gamma                105.32(3)
_cell_volume                     3512.1(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10665
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9504
_cell_measurement_theta_min      1.7481
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10038
_reflns_number_total             12378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.007
_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)+(0.1000P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          ?
_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:
 C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C36(H36), C46(H46), C33(H33), C35(H35), C40(H40), C42(H42),
 C37(H37), C41(H41), C43(H43), C51(H51), C20(H20), C15(H15), C10(H10)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.63383(3) 0.25941(3) 0.34546(2) 0.02611(13) Uani 1 1 d . . . . .
Co1 Co 0.90546(9) 0.67975(7) 0.09435(4) 0.0257(2) Uani 1 1 d . . . . .
F4 F 0.1903(8) 0.2054(11) 0.3657(4) 0.160(5) Uani 1 1 d . . . . .
F12 F 0.6839(5) 0.4442(4) 0.5429(2) 0.0538(14) Uani 1 1 d . . . . .
F28 F 0.4843(5) 0.7144(4) 0.1073(2) 0.0530(13) Uani 1 1 d . . . . .
F11 F 0.7338(6) 0.3305(5) 0.5988(2) 0.0618(16) Uani 1 1 d . . . . .
F23 F 1.0877(5) 0.7472(4) 0.2974(2) 0.0542(14) Uani 1 1 d . . . . .
F21 F 0.9892(5) 1.0946(4) 0.1384(2) 0.0509(13) Uani 1 1 d . . . . .
F29 F 0.6461(5) 0.8038(4) 0.1692(2) 0.0528(13) Uani 1 1 d . . . . .
F30 F 0.5732(5) 0.6408(4) 0.1779(2) 0.0492(12) Uani 1 1 d . . . . .
F20 F 0.8192(6) 1.0073(5) 0.0837(2) 0.0680(18) Uani 1 1 d . . . . .
F15 F 0.9583(6) 0.1042(5) 0.2598(3) 0.079(2) Uani 1 1 d . . . . .
F10 F 0.5593(5) 0.2955(5) 0.5414(2) 0.0612(15) Uani 1 1 d . . . . .
F18 F 0.9982(6) 0.5453(4) 0.3428(3) 0.0686(16) Uani 1 1 d . . . . .
F27 F 0.6158(6) 0.5177(4) -0.0862(2) 0.0642(17) Uani 1 1 d . . . . .
F8 F 0.9084(6) 0.0857(5) 0.5286(3) 0.0756(19) Uani 1 1 d . . . . .
F13 F 0.7896(6) 0.0827(6) 0.1971(3) 0.078(2) Uani 1 1 d . . . . .
F2 F 0.3948(9) -0.0934(6) 0.4377(5) 0.129(4) Uani 1 1 d . . . . .
F3 F 0.4479(6) -0.1231(4) 0.3594(3) 0.0672(16) Uani 1 1 d . . . . .
F24 F 1.0768(7) 0.9040(5) 0.3054(2) 0.080(2) Uani 1 1 d . . . . .
F19 F 0.9758(9) 1.0269(5) 0.0521(3) 0.096(3) Uani 1 1 d . . . . .
F14 F 0.8036(8) 0.0090(5) 0.2772(4) 0.090(2) Uani 1 1 d . . . . .
F9 F 1.0028(6) 0.1639(7) 0.4715(3) 0.085(2) Uani 1 1 d . . . . .
F16 F 1.1130(6) 0.4474(6) 0.3465(4) 0.099(3) Uani 1 1 d . . . . .
F1 F 0.5757(7) -0.0568(5) 0.4406(3) 0.087(2) Uani 1 1 d . . . . .
F17 F 1.0484(6) 0.4720(6) 0.4197(3) 0.086(2) Uani 1 1 d . . . . .
F22 F 1.2153(6) 0.8707(6) 0.2742(3) 0.088(2) Uani 1 1 d . . . . .
F7 F 0.8593(9) 0.0296(6) 0.4373(3) 0.121(4) Uani 1 1 d . . . . .
F25 F 0.6742(8) 0.6778(5) -0.0981(2) 0.093(3) Uani 1 1 d . . . . .
F6 F 0.2681(8) 0.2076(7) 0.4571(4) 0.109(3) Uani 1 1 d . . . . .
F26 F 0.5068(7) 0.6160(8) -0.0790(3) 0.112(3) Uani 1 1 d . . . . .
F5 F 0.3138(10) 0.3380(7) 0.4110(5) 0.136(4) Uani 1 1 d . . . . .
O13 O 0.7832(5) 0.6265(4) 0.0127(2) 0.0353(12) Uani 1 1 d . . . . .
O14 O 0.7608(5) 0.6697(4) 0.1284(2) 0.0328(12) Uani 1 1 d . . . . .
O3 O 0.5464(5) 0.0919(4) 0.3635(2) 0.0352(12) Uani 1 1 d . . . . .
O9 O 0.6018(5) 0.4231(4) 0.3288(2) 0.0285(11) Uani 1 1 d . . . . .
O2 O 0.4943(5) 0.2050(4) 0.2489(2) 0.0295(11) Uani 1 1 d . . . . .
O6 O 0.6612(5) 0.3181(4) 0.4443(2) 0.0345(12) Uani 1 1 d . . . . .
O12 O 1.0099(5) 0.7317(4) 0.1802(2) 0.0318(12) Uani 1 1 d . . . . .
O11 O 0.9094(5) 0.8321(4) 0.0820(2) 0.0331(12) Uani 1 1 d . . . . .
O4 O 0.4433(5) 0.2537(4) 0.3593(2) 0.0353(12) Uani 1 1 d . . . . .
O7 O 0.7186(5) 0.1798(4) 0.2836(2) 0.0296(11) Uani 1 1 d . . . . .
O8 O 0.8175(5) 0.3779(4) 0.3471(2) 0.0339(12) Uani 1 1 d . . . . .
O10 O 0.8285(6) 0.7138(4) 0.2646(3) 0.0433(14) Uani 1 1 d . . . . .
O1 O 0.5844(6) 0.1639(4) 0.0691(2) 0.0428(14) Uani 1 1 d . . . . .
O5 O 0.7822(5) 0.1948(4) 0.4061(2) 0.0366(13) Uani 1 1 d . . . . .
N5 N 0.9262(5) 0.4548(4) 0.1420(2) 0.0254(13) Uani 1 1 d . . . . .
N2 N 0.4950(5) 0.1657(4) 0.1976(2) 0.0248(12) Uani 1 1 d . . . . .
N7 N 1.0434(6) 0.6899(5) 0.0519(2) 0.0274(13) Uani 1 1 d . . . . .
N6 N 0.9532(5) 0.5375(4) 0.1114(2) 0.0248(12) Uani 1 1 d . . . . .
N1 N 0.5380(6) 0.1450(5) 0.1123(3) 0.0321(14) Uani 1 1 d . . . . .
N3 N 0.6634(5) 0.5191(4) 0.3251(2) 0.0265(13) Uani 1 1 d . . . . .
N4 N 0.7694(6) 0.6563(5) 0.2951(3) 0.0324(14) Uani 1 1 d . . . . .
C25 C 0.5829(11) 0.5921(9) 0.3989(5) 0.077(4) Uani 1 1 d . . . . .
H25A H 0.5179 0.5965 0.3671 0.116 Uiso 1 1 calc GR . . . .
H25B H 0.5993 0.6473 0.4301 0.116 Uiso 1 1 calc GR . . . .
H25C H 0.5632 0.5257 0.4144 0.116 Uiso 1 1 calc GR . . . .
C45 C 0.9489(7) 0.9085(6) 0.1228(3) 0.0293(16) Uani 1 1 d . . . . .
C47 C 1.0290(7) 0.8197(6) 0.2062(3) 0.0286(16) Uani 1 1 d . . . . .
C31 C 0.6364(7) 0.3893(5) 0.2149(3) 0.0260(15) Uani 1 1 d . . . . .
H31 H 0.5681 0.3769 0.2280 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5628(7) 0.2104(6) 0.1625(3) 0.0270(15) Uani 1 1 d . . . . .
C38 C 1.0428(6) 0.5286(5) 0.0912(3) 0.0260(15) Uani 1 1 d . . . . .
C19 C 0.8261(7) 0.1897(6) 0.2862(3) 0.0335(18) Uani 1 1 d . . . . .
C34 C 0.8294(6) 0.4333(5) 0.1685(3) 0.0231(14) Uani 1 1 d . . . . .
C30 C 0.7244(7) 0.4835(5) 0.2332(3) 0.0257(15) Uani 1 1 d . . . . .
C36 C 0.9985(7) 0.3930(6) 0.1404(3) 0.0331(17) Uani 1 1 d . . . . .
H36 H 0.9957 0.3310 0.1579 0.040 Uiso 1 1 calc R . . . .
C46 C 1.0026(7) 0.9080(6) 0.1830(3) 0.0323(17) Uani 1 1 d . . . . .
H46 H 1.0215 0.9688 0.2086 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7470(6) 0.3350(5) 0.1532(3) 0.0239(14) Uani 1 1 d . . . . .
H33 H 0.7567 0.2850 0.1275 0.029 Uiso 1 1 calc R . . . .
C39 C 1.0931(6) 0.6096(5) 0.0567(3) 0.0245(14) Uani 1 1 d . . . . .
C52 C 0.6655(7) 0.6801(6) 0.0993(3) 0.0319(17) Uani 1 1 d . . . . .
C35 C 0.8209(7) 0.5079(6) 0.2090(3) 0.0274(15) Uani 1 1 d . . . . .
H35 H 0.8779 0.5723 0.2196 0.033 Uiso 1 1 calc R . . . .
C22 C 1.0203(8) 0.4579(7) 0.3610(4) 0.048(2) Uani 1 1 d . . . . .
C40 C 1.1842(7) 0.6056(6) 0.0315(3) 0.0282(15) Uani 1 1 d . . . . .
H40 H 1.2159 0.5491 0.0348 0.034 Uiso 1 1 calc R . . . .
C48 C 1.1038(8) 0.8343(6) 0.2716(3) 0.0388(19) Uani 1 1 d . . . . .
C42 C 1.1763(8) 0.7702(6) -0.0047(3) 0.0366(18) Uani 1 1 d . . . . .
H42 H 1.2036 0.8260 -0.0252 0.044 Uiso 1 1 calc R . . . .
C37 C 1.0755(7) 0.4375(6) 0.1087(3) 0.0322(16) Uani 1 1 d . . . . .
H37 H 1.1358 0.4136 0.1005 0.039 Uiso 1 1 calc R . . . .
C50 C 0.6805(7) 0.6385(6) 0.0005(3) 0.0335(18) Uani 1 1 d . . . . .
C32 C 0.6511(6) 0.3132(5) 0.1767(3) 0.0243(14) Uani 1 1 d . . . . .
C41 C 1.2269(7) 0.6897(6) 0.0008(3) 0.0321(17) Uani 1 1 d . . . . .
H41 H 1.2893 0.6906 -0.0158 0.039 Uiso 1 1 calc R . . . .
C29 C 0.7166(7) 0.5514(6) 0.2832(3) 0.0284(16) Uani 1 1 d . . . . .
C21 C 0.9108(7) 0.3632(6) 0.3373(3) 0.0335(17) Uani 1 1 d . . . . .
C27 C 0.7352(9) 0.7021(7) 0.3470(3) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.6728(8) 0.3413(7) 0.5455(3) 0.0405(19) Uani 1 1 d . . . . .
C43 C 1.0849(7) 0.7680(6) 0.0204(3) 0.0328(17) Uani 1 1 d . . . . .
H43 H 1.0501 0.8225 0.0156 0.039 Uiso 1 1 calc R . . . .
C2 C 0.4350(7) 0.0502(6) 0.1080(3) 0.0326(17) Uani 1 1 d . . . . .
C51 C 0.6199(8) 0.6675(6) 0.0379(3) 0.0395(19) Uani 1 1 d . . . . .
H51 H 0.5470 0.6789 0.0216 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4713(10) -0.0550(8) 0.4081(4) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.7100(7) 0.2945(6) 0.4940(3) 0.0360(18) Uani 1 1 d . . . . .
C11 C 0.3832(8) 0.1978(8) 0.3883(4) 0.046(2) Uani 1 1 d . . . . .
C44 C 0.9347(9) 1.0100(7) 0.1000(3) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.6898(9) 0.6026(7) 0.3759(4) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.4702(8) 0.0533(7) 0.3912(4) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.4671(9) -0.0459(6) 0.0880(4) 0.045(2) Uani 1 1 d . . . . .
H1A H 0.4742 -0.0422 0.0479 0.067 Uiso 1 1 calc GR . . . .
H1B H 0.4066 -0.1079 0.0896 0.067 Uiso 1 1 calc GR . . . .
H1C H 0.5409 -0.0482 0.1139 0.067 Uiso 1 1 calc GR . . . .
C53 C 0.5919(8) 0.7103(7) 0.1387(4) 0.0394(19) Uani 1 1 d . . . . .
C20 C 0.9226(7) 0.2747(7) 0.3101(4) 0.0383(19) Uani 1 1 d . . . . .
H20 H 0.9970 0.2721 0.3077 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3315(9) 0.0660(7) 0.0614(4) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.3077 0.1231 0.0758 0.078 Uiso 1 1 calc GR . . . .
H3B H 0.2669 0.0033 0.0537 0.078 Uiso 1 1 calc GR . . . .
H3C H 0.3544 0.0814 0.0253 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.7840(8) 0.2313(7) 0.5066(3) 0.0392(19) Uani 1 1 d . . . . .
H15 H 0.8144 0.2202 0.5458 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2987(8) 0.0410(8) 0.1792(4) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.3005 0.0497 0.2206 0.086 Uiso 1 1 calc GR . . . .
H6B H 0.2507 -0.0279 0.1621 0.086 Uiso 1 1 calc GR . . . .
H6C H 0.2661 0.0921 0.1587 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.8141(8) 0.1827(7) 0.4591(4) 0.0400(19) Uani 1 1 d . . . . .
C5 C 0.4214(7) 0.0555(6) 0.1734(3) 0.0347(17) Uani 1 1 d . . . . .
C23 C 0.7892(11) 0.5853(8) 0.4257(4) 0.064(3) Uani 1 1 d . . . . .
H23A H 0.7636 0.5175 0.4387 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.8091 0.6382 0.4585 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.8572 0.5894 0.4110 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.8365(14) 0.7878(9) 0.3820(5) 0.088(5) Uani 1 1 d . . . . .
H26A H 0.8984 0.7594 0.4020 0.133 Uiso 1 1 calc GR . . . .
H26B H 0.8118 0.8235 0.4109 0.133 Uiso 1 1 calc GR . . . .
H26C H 0.8648 0.8363 0.3557 0.133 Uiso 1 1 calc GR . . . .
C12 C 0.2875(10) 0.2358(10) 0.4051(5) 0.065(3) Uani 1 1 d . . . . .
C10 C 0.3916(9) 0.0985(8) 0.4064(4) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.3426 0.0639 0.4288 0.062 Uiso 1 1 calc R . . . .
C49 C 0.6174(10) 0.6128(8) -0.0656(4) 0.056(3) Uani 1 1 d . . . . .
C4 C 0.4808(10) -0.0176(6) 0.2126(4) 0.048(2) Uani 1 1 d . . . . .
H4A H 0.5615 -0.0038 0.2111 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.4395 -0.0893 0.1979 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.4783 -0.0049 0.2531 0.073 Uiso 1 1 calc GR . . . .
C28 C 0.6342(13) 0.7486(9) 0.3177(5) 0.080(4) Uani 1 1 d . . . . .
H28A H 0.6625 0.8030 0.2946 0.120 Uiso 1 1 calc GR . . . .
H28B H 0.6067 0.7771 0.3482 0.120 Uiso 1 1 calc GR . . . .
H28C H 0.5704 0.6945 0.2923 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.8968(10) 0.1141(9) 0.4740(4) 0.058(3) Uani 1 1 d . . . . .
C18 C 0.8457(8) 0.0951(8) 0.2543(4) 0.051(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3739(3) 0.4915(3) 0.22867(14) 0.0847(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2143(4) 0.2860(3) 0.23046(17) 0.0963(11) Uani 1 1 d . . . . .
C54 C 0.3158(11) 0.3996(11) 0.2732(5) 0.076(3) Uani 1 1 d . . . . .
H54A H 0.2767 0.4312 0.2974 0.091 Uiso 1 1 calc R . . . .
H54B H 0.3798 0.3803 0.2999 0.091 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 O3 2.306(5) . ?
Dy1 O9 2.344(5) . ?
Dy1 O2 2.416(5) . ?
Dy1 O6 2.318(5) . ?
Dy1 O4 2.402(5) . ?
Dy1 O7 2.337(5) . ?
Dy1 O8 2.364(6) . ?
Dy1 O5 2.379(5) . ?
Co1 O13 2.072(5) . ?
Co1 O14 2.078(5) . ?
Co1 O12 2.070(5) . ?
Co1 O11 2.050(5) . ?
Co1 N7 2.125(6) . ?
Co1 N6 2.147(6) . ?
F4 C12 1.263(14) . ?
F12 C17 1.347(10) . ?
F28 C53 1.352(9) . ?
F11 C17 1.317(10) . ?
F23 C48 1.316(9) . ?
F21 C44 1.324(10) . ?
F29 C53 1.328(10) . ?
F30 C53 1.338(9) . ?
F20 C44 1.355(12) . ?
F15 C18 1.318(11) . ?
F10 C17 1.334(10) . ?
F18 C22 1.324(11) . ?
F27 C49 1.333(10) . ?
F8 C13 1.323(11) . ?
F13 C18 1.322(11) . ?
F2 C8 1.300(11) . ?
F3 C8 1.349(11) . ?
F24 C48 1.350(10) . ?
F19 C44 1.333(10) . ?
F14 C18 1.315(12) . ?
F9 C13 1.303(14) . ?
F16 C22 1.295(11) . ?
F1 C8 1.317(12) . ?
F17 C22 1.318(11) . ?
F22 C48 1.301(11) . ?
F7 C13 1.295(11) . ?
F25 C49 1.337(13) . ?
F6 C12 1.337(12) . ?
F26 C49 1.318(12) . ?
F5 C12 1.308(14) . ?
O13 C50 1.267(10) . ?
O14 C52 1.238(9) . ?
O3 C9 1.267(10) . ?
O9 N3 1.319(8) . ?
O2 N2 1.290(7) . ?
O6 C16 1.256(9) . ?
O12 C47 1.237(9) . ?
O11 C45 1.272(9) . ?
O4 C11 1.237(10) . ?
O7 C19 1.267(9) . ?
O8 C21 1.272(9) . ?
O10 N4 1.266(8) . ?
O1 N1 1.270(8) . ?
O5 C14 1.231(9) . ?
N5 N6 1.345(8) . ?
N5 C34 1.429(9) . ?
N5 C36 1.361(9) . ?
N2 C7 1.344(9) . ?
N2 C5 1.510(9) . ?
N7 C39 1.358(9) . ?
N7 C43 1.354(9) . ?
N6 C38 1.320(9) . ?
N1 C7 1.354(9) . ?
N1 C2 1.507(10) . ?
N3 C29 1.322(9) . ?
N3 C24 1.506(9) . ?
N4 C29 1.363(10) . ?
N4 C27 1.526(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.501(14) . ?
C45 C46 1.395(10) . ?
C45 C44 1.506(10) . ?
C47 C46 1.392(10) . ?
C47 C48 1.548(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.391(10) . ?
C31 C32 1.400(10) . ?
C7 C32 1.469(10) . ?
C38 C39 1.462(10) . ?
C38 C37 1.418(10) . ?
C19 C20 1.381(12) . ?
C19 C18 1.542(11) . ?
C34 C33 1.396(10) . ?
C34 C35 1.386(10) . ?
C30 C35 1.393(10) . ?
C30 C29 1.485(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.359(11) . ?
C46 H46 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.375(10) . ?
C39 C40 1.387(10) . ?
C52 C51 1.389(11) . ?
C52 C53 1.540(11) . ?
C35 H35 0.9300 . ?
C22 C21 1.542(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.367(11) . ?
C42 C43 1.371(11) . ?
C37 H37 0.9300 . ?
C50 C51 1.374(11) . ?
C50 C49 1.524(11) . ?
C41 H41 0.9300 . ?
C21 C20 1.378(11) . ?
C27 C24 1.541(12) . ?
C27 C26 1.480(15) . ?
C27 C28 1.545(14) . ?
C17 C16 1.546(11) . ?
C43 H43 0.9300 . ?
C2 C1 1.524(11) . ?
C2 C3 1.515(11) . ?
C2 C5 1.571(10) . ?
C51 H51 0.9300 . ?
C8 C9 1.512(13) . ?
C16 C15 1.378(12) . ?
C11 C12 1.514(13) . ?
C11 C10 1.424(13) . ?
C24 C23 1.529(14) . ?
C9 C10 1.363(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 H20 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.429(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.496(12) . ?
C14 C13 1.519(12) . ?
C5 C4 1.555(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C10 H10 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl2 C54 1.750(12) . ?
Cl1 C54 1.765(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
_geom_angle_publ_flag
O3 Dy1 O9 143.65(19) . . ?
O3 Dy1 O2 82.74(18) . . ?
O3 Dy1 O6 89.86(19) . . ?
O3 Dy1 O4 71.75(19) . . ?
O3 Dy1 O7 85.76(18) . . ?
O3 Dy1 O8 143.22(19) . . ?
O3 Dy1 O5 71.8(2) . . ?
O9 Dy1 O2 83.47(17) . . ?
O9 Dy1 O4 72.10(18) . . ?
O9 Dy1 O8 72.55(18) . . ?
O9 Dy1 O5 136.92(19) . . ?
O6 Dy1 O9 83.03(17) . . ?
O6 Dy1 O2 145.78(18) . . ?
O6 Dy1 O4 72.55(19) . . ?
O6 Dy1 O7 141.73(18) . . ?
O6 Dy1 O8 89.21(19) . . ?
O6 Dy1 O5 71.22(17) . . ?
O4 Dy1 O2 73.40(18) . . ?
O7 Dy1 O9 120.85(16) . . ?
O7 Dy1 O2 71.19(17) . . ?
O7 Dy1 O4 139.98(19) . . ?
O7 Dy1 O8 72.76(18) . . ?
O7 Dy1 O5 71.32(17) . . ?
O8 Dy1 O2 116.22(17) . . ?
O8 Dy1 O4 141.78(18) . . ?
O8 Dy1 O5 73.16(19) . . ?
O5 Dy1 O2 135.70(17) . . ?
O5 Dy1 O4 127.72(18) . . ?
O13 Co1 O14 85.9(2) . . ?
O13 Co1 N7 89.3(2) . . ?
O13 Co1 N6 97.9(2) . . ?
O14 Co1 N7 174.9(2) . . ?
O14 Co1 N6 105.7(2) . . ?
O12 Co1 O13 172.9(2) . . ?
O12 Co1 O14 87.1(2) . . ?
O12 Co1 N7 97.8(2) . . ?
O12 Co1 N6 84.0(2) . . ?
O11 Co1 O13 91.5(2) . . ?
O11 Co1 O14 87.7(2) . . ?
O11 Co1 O12 88.19(19) . . ?
O11 Co1 N7 90.8(2) . . ?
O11 Co1 N6 164.1(2) . . ?
N7 Co1 N6 76.6(2) . . ?
C50 O13 Co1 123.1(5) . . ?
C52 O14 Co1 124.1(5) . . ?
C9 O3 Dy1 134.2(5) . . ?
N3 O9 Dy1 138.6(4) . . ?
N2 O2 Dy1 136.3(4) . . ?
C16 O6 Dy1 135.7(5) . . ?
C47 O12 Co1 125.3(5) . . ?
C45 O11 Co1 125.4(4) . . ?
C11 O4 Dy1 130.9(5) . . ?
C19 O7 Dy1 130.2(5) . . ?
C21 O8 Dy1 131.5(5) . . ?
C14 O5 Dy1 136.2(5) . . ?
N6 N5 C34 123.4(5) . . ?
N6 N5 C36 110.4(6) . . ?
C36 N5 C34 126.0(6) . . ?
O2 N2 C7 126.7(6) . . ?
O2 N2 C5 120.2(5) . . ?
C7 N2 C5 112.9(6) . . ?
C39 N7 Co1 116.3(5) . . ?
C43 N7 Co1 126.1(5) . . ?
C43 N7 C39 117.5(6) . . ?
N5 N6 Co1 139.0(5) . . ?
C38 N6 Co1 114.4(4) . . ?
C38 N6 N5 106.3(5) . . ?
O1 N1 C7 125.6(6) . . ?
O1 N1 C2 121.3(6) . . ?
C7 N1 C2 112.6(6) . . ?
O9 N3 C29 127.1(6) . . ?
O9 N3 C24 119.4(6) . . ?
C29 N3 C24 113.2(6) . . ?
O10 N4 C29 126.7(6) . . ?
O10 N4 C27 121.9(6) . . ?
C29 N4 C27 111.0(6) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
O11 C45 C46 128.2(7) . . ?
O11 C45 C44 112.7(6) . . ?
C46 C45 C44 119.1(7) . . ?
O12 C47 C46 128.9(7) . . ?
O12 C47 C48 114.0(6) . . ?
C46 C47 C48 116.7(7) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(7) . . ?
C32 C31 H31 120.2 . . ?
N2 C7 N1 109.2(6) . . ?
N2 C7 C32 125.5(6) . . ?
N1 C7 C32 125.4(6) . . ?
N6 C38 C39 118.7(6) . . ?
N6 C38 C37 111.0(6) . . ?
C37 C38 C39 130.4(7) . . ?
O7 C19 C20 128.5(7) . . ?
O7 C19 C18 113.2(7) . . ?
C20 C19 C18 118.2(7) . . ?
C33 C34 N5 117.7(6) . . ?
C35 C34 N5 120.2(6) . . ?
C35 C34 C33 122.1(7) . . ?
C31 C30 C35 120.8(6) . . ?
C31 C30 C29 117.2(6) . . ?
C35 C30 C29 121.7(7) . . ?
N5 C36 H36 125.9 . . ?
C37 C36 N5 108.3(6) . . ?
C37 C36 H36 125.9 . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.3(7) . . ?
C47 C46 H46 118.9 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.0(6) . . ?
C32 C33 H33 120.5 . . ?
N7 C39 C38 113.9(6) . . ?
N7 C39 C40 122.8(6) . . ?
C40 C39 C38 123.3(6) . . ?
O14 C52 C51 128.2(8) . . ?
O14 C52 C53 113.1(6) . . ?
C51 C52 C53 118.7(7) . . ?
C34 C35 C30 117.9(7) . . ?
C34 C35 H35 121.0 . . ?
C30 C35 H35 121.0 . . ?
F18 C22 C21 110.8(7) . . ?
F16 C22 F18 109.5(9) . . ?
F16 C22 F17 106.6(9) . . ?
F16 C22 C21 113.3(7) . . ?
F17 C22 F18 105.7(8) . . ?
F17 C22 C21 110.5(8) . . ?
C39 C40 H40 121.1 . . ?
C39 C40 C41 117.8(7) . . ?
C41 C40 H40 121.1 . . ?
F23 C48 F24 106.2(7) . . ?
F23 C48 C47 112.9(7) . . ?
F24 C48 C47 111.5(7) . . ?
F22 C48 F23 108.9(7) . . ?
F22 C48 F24 106.9(8) . . ?
F22 C48 C47 110.1(7) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(7) . . ?
C43 C42 H42 120.2 . . ?
C38 C37 H37 128.0 . . ?
C36 C37 C38 104.1(7) . . ?
C36 C37 H37 128.0 . . ?
O13 C50 C51 129.6(7) . . ?
O13 C50 C49 112.7(7) . . ?
C51 C50 C49 117.7(8) . . ?
C31 C32 C7 118.9(6) . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 C7 121.0(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
N3 C29 N4 109.0(6) . . ?
N3 C29 C30 125.7(7) . . ?
N4 C29 C30 125.2(7) . . ?
O8 C21 C22 113.1(7) . . ?
O8 C21 C20 127.6(8) . . ?
C20 C21 C22 119.3(7) . . ?
N4 C27 C24 101.0(6) . . ?
N4 C27 C28 105.2(7) . . ?
C24 C27 C28 111.6(9) . . ?
C26 C27 N4 109.3(8) . . ?
C26 C27 C24 119.8(8) . . ?
C26 C27 C28 108.7(9) . . ?
F12 C17 C16 111.4(6) . . ?
F11 C17 F12 107.3(7) . . ?
F11 C17 F10 107.4(7) . . ?
F11 C17 C16 113.8(8) . . ?
F10 C17 F12 106.5(7) . . ?
F10 C17 C16 110.1(7) . . ?
N7 C43 C42 122.7(7) . . ?
N7 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
N1 C2 C1 108.3(7) . . ?
N1 C2 C3 106.9(6) . . ?
N1 C2 C5 101.4(5) . . ?
C1 C2 C5 115.3(6) . . ?
C3 C2 C1 110.0(7) . . ?
C3 C2 C5 114.2(7) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.3(8) . . ?
C50 C51 H51 119.4 . . ?
F2 C8 F3 107.3(9) . . ?
F2 C8 F1 107.5(9) . . ?
F2 C8 C9 113.1(8) . . ?
F3 C8 C9 111.3(7) . . ?
F1 C8 F3 105.2(8) . . ?
F1 C8 C9 112.0(9) . . ?
O6 C16 C17 112.0(7) . . ?
O6 C16 C15 128.8(7) . . ?
C15 C16 C17 119.1(7) . . ?
O4 C11 C12 117.5(8) . . ?
O4 C11 C10 127.0(8) . . ?
C10 C11 C12 115.4(8) . . ?
F21 C44 F20 106.3(7) . . ?
F21 C44 F19 106.1(8) . . ?
F21 C44 C45 115.3(7) . . ?
F20 C44 C45 110.5(8) . . ?
F19 C44 F20 107.2(8) . . ?
F19 C44 C45 110.9(7) . . ?
N3 C24 C27 101.1(6) . . ?
N3 C24 C23 107.5(7) . . ?
C25 C24 N3 110.0(8) . . ?
C25 C24 C27 118.5(9) . . ?
C25 C24 C23 108.7(9) . . ?
C23 C24 C27 110.4(9) . . ?
O3 C9 C8 113.3(8) . . ?
O3 C9 C10 127.3(9) . . ?
C10 C9 C8 119.4(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F28 C53 C52 113.2(6) . . ?
F29 C53 F28 106.7(6) . . ?
F29 C53 F30 107.9(7) . . ?
F29 C53 C52 111.3(7) . . ?
F30 C53 F28 106.4(7) . . ?
F30 C53 C52 111.1(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 H20 119.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(7) . . ?
C14 C15 H15 120.1 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
O5 C14 C15 125.4(8) . . ?
O5 C14 C13 115.5(7) . . ?
C15 C14 C13 119.0(7) . . ?
N2 C5 C2 101.3(5) . . ?
N2 C5 C4 106.0(6) . . ?
C6 C5 N2 109.4(7) . . ?
C6 C5 C2 116.0(7) . . ?
C6 C5 C4 110.1(7) . . ?
C4 C5 C2 113.2(7) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F4 C12 F6 107.9(11) . . ?
F4 C12 F5 105.4(12) . . ?
F4 C12 C11 112.3(10) . . ?
F6 C12 C11 114.0(9) . . ?
F5 C12 F6 104.8(10) . . ?
F5 C12 C11 111.8(9) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 H10 119.5 . . ?
F27 C49 F25 104.8(8) . . ?
F27 C49 C50 111.8(7) . . ?
F25 C49 C50 111.0(9) . . ?
F26 C49 F27 106.5(9) . . ?
F26 C49 F25 108.0(8) . . ?
F26 C49 C50 114.2(8) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 . . ?
F8 C13 C14 113.0(8) . . ?
F9 C13 F8 105.7(8) . . ?
F9 C13 C14 110.8(9) . . ?
F7 C13 F8 107.6(9) . . ?
F7 C13 F9 108.8(10) . . ?
F7 C13 C14 110.8(8) . . ?
F15 C18 F13 109.2(8) . . ?
F15 C18 C19 112.5(8) . . ?
F13 C18 C19 110.3(8) . . ?
F14 C18 F15 106.8(9) . . ?
F14 C18 F13 107.7(9) . . ?
F14 C18 C19 110.2(7) . . ?
Cl2 C54 Cl1 112.2(6) . . ?
Cl2 C54 H54A 109.2 . . ?
Cl2 C54 H54B 109.2 . . ?
Cl1 C54 H54A 109.2 . . ?
Cl1 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C9 C8 -160.5(6) . . . . ?
Dy1 O3 C9 C10 19.6(15) . . . . ?
Dy1 O9 N3 C29 67.6(9) . . . . ?
Dy1 O9 N3 C24 -105.4(7) . . . . ?
Dy1 O2 N2 C7 -62.2(9) . . . . ?
Dy1 O2 N2 C5 112.6(7) . . . . ?
Dy1 O6 C16 C17 -165.1(5) . . . . ?
Dy1 O6 C16 C15 11.6(14) . . . . ?
Dy1 O4 C11 C12 160.0(7) . . . . ?
Dy1 O4 C11 C10 -22.1(15) . . . . ?
Dy1 O7 C19 C20 -27.4(11) . . . . ?
Dy1 O7 C19 C18 157.0(5) . . . . ?
Dy1 O8 C21 C22 -163.0(5) . . . . ?
Dy1 O8 C21 C20 15.7(11) . . . . ?
Dy1 O5 C14 C15 -16.8(14) . . . . ?
Dy1 O5 C14 C13 166.2(7) . . . . ?
Co1 O13 C50 C51 -13.7(12) . . . . ?
Co1 O13 C50 C49 168.3(6) . . . . ?
Co1 O14 C52 C51 22.0(11) . . . . ?
Co1 O14 C52 C53 -158.3(5) . . . . ?
Co1 O12 C47 C46 -10.8(11) . . . . ?
Co1 O12 C47 C48 176.1(5) . . . . ?
Co1 O11 C45 C46 3.5(12) . . . . ?
Co1 O11 C45 C44 -177.5(5) . . . . ?
Co1 N7 C39 C38 -0.4(7) . . . . ?
Co1 N7 C39 C40 -179.8(5) . . . . ?
Co1 N7 C43 C42 178.5(6) . . . . ?
Co1 N6 C38 C39 -4.4(8) . . . . ?
Co1 N6 C38 C37 174.8(5) . . . . ?
F12 C17 C16 O6 -49.9(9) . . . . ?
F12 C17 C16 C15 133.0(8) . . . . ?
F11 C17 C16 O6 -171.3(7) . . . . ?
F11 C17 C16 C15 11.6(11) . . . . ?
F10 C17 C16 O6 68.1(9) . . . . ?
F10 C17 C16 C15 -109.0(9) . . . . ?
F18 C22 C21 O8 -50.3(10) . . . . ?
F18 C22 C21 C20 130.9(8) . . . . ?
F2 C8 C9 O3 178.6(10) . . . . ?
F2 C8 C9 C10 -1.5(15) . . . . ?
F3 C8 C9 O3 -60.5(11) . . . . ?
F3 C8 C9 C10 119.4(10) . . . . ?
F16 C22 C21 O8 -173.9(8) . . . . ?
F16 C22 C21 C20 7.2(12) . . . . ?
F1 C8 C9 O3 56.9(11) . . . . ?
F1 C8 C9 C10 -123.1(10) . . . . ?
F17 C22 C21 O8 66.5(9) . . . . ?
F17 C22 C21 C20 -112.3(9) . . . . ?
O13 C50 C51 C52 -5.6(14) . . . . ?
O13 C50 C49 F27 53.5(12) . . . . ?
O13 C50 C49 F25 -63.1(9) . . . . ?
O13 C50 C49 F26 174.6(9) . . . . ?
O14 C52 C51 C50 1.0(14) . . . . ?
O14 C52 C53 F28 -175.6(7) . . . . ?
O14 C52 C53 F29 64.2(9) . . . . ?
O14 C52 C53 F30 -56.0(9) . . . . ?
O3 C9 C10 C11 3.6(16) . . . . ?
O9 N3 C29 N4 179.3(6) . . . . ?
O9 N3 C29 C30 -4.3(12) . . . . ?
O9 N3 C24 C25 -41.5(11) . . . . ?
O9 N3 C24 C27 -167.6(6) . . . . ?
O9 N3 C24 C23 76.7(9) . . . . ?
O2 N2 C7 N1 -179.9(6) . . . . ?
O2 N2 C7 C32 0.8(11) . . . . ?
O2 N2 C5 C2 171.4(6) . . . . ?
O2 N2 C5 C6 48.5(9) . . . . ?
O2 N2 C5 C4 -70.2(8) . . . . ?
O6 C16 C15 C14 0.0(14) . . . . ?
O12 C47 C46 C45 -1.1(13) . . . . ?
O12 C47 C48 F23 -30.9(10) . . . . ?
O12 C47 C48 F24 -150.4(7) . . . . ?
O12 C47 C48 F22 91.2(9) . . . . ?
O11 C45 C46 C47 5.2(13) . . . . ?
O11 C45 C44 F21 -170.6(7) . . . . ?
O11 C45 C44 F20 68.7(8) . . . . ?
O11 C45 C44 F19 -50.0(11) . . . . ?
O4 C11 C12 F4 89.2(14) . . . . ?
O4 C11 C12 F6 -147.7(10) . . . . ?
O4 C11 C12 F5 -29.1(14) . . . . ?
O4 C11 C10 C9 -1.3(17) . . . . ?
O7 C19 C20 C21 2.2(13) . . . . ?
O7 C19 C18 F15 -176.9(8) . . . . ?
O7 C19 C18 F13 60.9(10) . . . . ?
O7 C19 C18 F14 -57.8(10) . . . . ?
O8 C21 C20 C19 3.9(13) . . . . ?
O10 N4 C29 N3 179.9(7) . . . . ?
O10 N4 C29 C30 3.5(12) . . . . ?
O10 N4 C27 C24 -168.7(7) . . . . ?
O10 N4 C27 C26 -41.5(11) . . . . ?
O10 N4 C27 C28 75.1(10) . . . . ?
O1 N1 C7 N2 178.4(7) . . . . ?
O1 N1 C7 C32 -2.3(12) . . . . ?
O1 N1 C2 C1 52.0(9) . . . . ?
O1 N1 C2 C3 -66.4(9) . . . . ?
O1 N1 C2 C5 173.7(7) . . . . ?
O5 C14 C13 F8 -166.6(8) . . . . ?
O5 C14 C13 F9 75.1(10) . . . . ?
O5 C14 C13 F7 -45.8(14) . . . . ?
N5 N6 C38 C39 -179.0(6) . . . . ?
N5 N6 C38 C37 0.3(8) . . . . ?
N5 C34 C33 C32 -178.1(6) . . . . ?
N5 C34 C35 C30 179.5(6) . . . . ?
N5 C36 C37 C38 -0.7(9) . . . . ?
N2 C7 C32 C31 -27.0(10) . . . . ?
N2 C7 C32 C33 152.8(7) . . . . ?
N7 C39 C40 C41 1.1(10) . . . . ?
N6 N5 C34 C33 125.1(7) . . . . ?
N6 N5 C34 C35 -56.3(9) . . . . ?
N6 N5 C36 C37 1.0(9) . . . . ?
N6 C38 C39 N7 3.3(9) . . . . ?
N6 C38 C39 C40 -177.3(6) . . . . ?
N6 C38 C37 C36 0.3(9) . . . . ?
N1 C7 C32 C31 153.8(7) . . . . ?
N1 C7 C32 C33 -26.4(11) . . . . ?
N1 C2 C5 N2 14.8(7) . . . . ?
N1 C2 C5 C6 133.1(8) . . . . ?
N1 C2 C5 C4 -98.2(7) . . . . ?
N4 C27 C24 N3 -20.2(8) . . . . ?
N4 C27 C24 C25 -140.4(8) . . . . ?
N4 C27 C24 C23 93.3(8) . . . . ?
C31 C30 C35 C34 -3.3(10) . . . . ?
C31 C30 C29 N3 25.7(10) . . . . ?
C31 C30 C29 N4 -158.5(7) . . . . ?
C7 N2 C5 C2 -13.0(8) . . . . ?
C7 N2 C5 C6 -136.0(7) . . . . ?
C7 N2 C5 C4 105.3(7) . . . . ?
C7 N1 C2 C1 -135.6(7) . . . . ?
C7 N1 C2 C3 106.0(7) . . . . ?
C7 N1 C2 C5 -13.9(8) . . . . ?
C38 C39 C40 C41 -178.3(6) . . . . ?
C34 N5 N6 Co1 10.7(11) . . . . ?
C34 N5 N6 C38 -176.8(6) . . . . ?
C34 N5 C36 C37 176.9(7) . . . . ?
C34 C33 C32 C31 0.6(10) . . . . ?
C34 C33 C32 C7 -179.2(6) . . . . ?
C30 C31 C32 C7 174.1(6) . . . . ?
C30 C31 C32 C33 -5.7(10) . . . . ?
C36 N5 N6 Co1 -173.2(6) . . . . ?
C36 N5 N6 C38 -0.8(8) . . . . ?
C36 N5 C34 C33 -50.3(10) . . . . ?
C36 N5 C34 C35 128.3(8) . . . . ?
C46 C45 C44 F21 8.4(12) . . . . ?
C46 C45 C44 F20 -112.2(8) . . . . ?
C46 C45 C44 F19 129.1(9) . . . . ?
C46 C47 C48 F23 155.2(7) . . . . ?
C46 C47 C48 F24 35.7(10) . . . . ?
C46 C47 C48 F22 -82.8(9) . . . . ?
C33 C34 C35 C30 -2.0(10) . . . . ?
C39 N7 C43 C42 -2.1(11) . . . . ?
C39 C38 C37 C36 179.4(7) . . . . ?
C39 C40 C41 C42 -1.7(11) . . . . ?
C35 C34 C33 C32 3.3(10) . . . . ?
C35 C30 C29 N3 -148.7(7) . . . . ?
C35 C30 C29 N4 27.2(11) . . . . ?
C22 C21 C20 C19 -177.5(7) . . . . ?
C48 C47 C46 C45 171.8(7) . . . . ?
C37 C38 C39 N7 -175.8(7) . . . . ?
C37 C38 C39 C40 3.6(12) . . . . ?
C32 C31 C30 C35 7.1(10) . . . . ?
C32 C31 C30 C29 -167.3(6) . . . . ?
C41 C42 C43 N7 1.5(12) . . . . ?
C29 N3 C24 C25 144.6(8) . . . . ?
C29 N3 C24 C27 18.5(9) . . . . ?
C29 N3 C24 C23 -97.3(8) . . . . ?
C29 N4 C27 C24 18.4(9) . . . . ?
C29 N4 C27 C26 145.6(8) . . . . ?
C29 N4 C27 C28 -97.8(9) . . . . ?
C29 C30 C35 C34 170.9(6) . . . . ?
C27 N4 C29 N3 -7.7(9) . . . . ?
C27 N4 C29 C30 175.9(7) . . . . ?
C17 C16 C15 C14 176.6(8) . . . . ?
C43 N7 C39 C38 -179.8(6) . . . . ?
C43 N7 C39 C40 0.8(10) . . . . ?
C43 C42 C41 C40 0.5(11) . . . . ?
C2 N1 C7 N2 6.4(9) . . . . ?
C2 N1 C7 C32 -174.3(7) . . . . ?
C51 C52 C53 F28 4.1(11) . . . . ?
C51 C52 C53 F29 -116.1(8) . . . . ?
C51 C52 C53 F30 123.7(8) . . . . ?
C51 C50 C49 F27 -124.7(9) . . . . ?
C51 C50 C49 F25 118.7(9) . . . . ?
C51 C50 C49 F26 -3.7(13) . . . . ?
C8 C9 C10 C11 -176.3(9) . . . . ?
C16 C15 C14 O5 2.6(14) . . . . ?
C16 C15 C14 C13 179.5(9) . . . . ?
C44 C45 C46 C47 -173.7(8) . . . . ?
C24 N3 C29 N4 -7.4(9) . . . . ?
C24 N3 C29 C30 169.0(7) . . . . ?
C1 C2 C5 N2 131.5(7) . . . . ?
C1 C2 C5 C6 -110.3(9) . . . . ?
C1 C2 C5 C4 18.4(10) . . . . ?
C53 C52 C51 C50 -178.6(7) . . . . ?
C20 C19 C18 F15 7.0(12) . . . . ?
C20 C19 C18 F13 -115.3(9) . . . . ?
C20 C19 C18 F14 126.0(9) . . . . ?
C3 C2 C5 N2 -99.7(7) . . . . ?
C3 C2 C5 C6 18.6(10) . . . . ?
C3 C2 C5 C4 147.2(7) . . . . ?
C15 C14 C13 F8 16.2(14) . . . . ?
C15 C14 C13 F9 -102.1(10) . . . . ?
C15 C14 C13 F7 137.0(10) . . . . ?
C5 N2 C7 N1 4.9(8) . . . . ?
C5 N2 C7 C32 -174.4(7) . . . . ?
C26 C27 C24 N3 -140.2(9) . . . . ?
C26 C27 C24 C25 99.6(12) . . . . ?
C26 C27 C24 C23 -26.7(12) . . . . ?
C12 C11 C10 C9 176.6(10) . . . . ?
C10 C11 C12 F4 -89.0(13) . . . . ?
C10 C11 C12 F6 34.1(15) . . . . ?
C10 C11 C12 F5 152.8(10) . . . . ?
C49 C50 C51 C52 172.3(8) . . . . ?
C28 C27 C24 N3 91.1(8) . . . . ?
C28 C27 C24 C25 -29.0(11) . . . . ?
C28 C27 C24 C23 -155.3(8) . . . . ?
C18 C19 C20 C21 177.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
