# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_NRCP1
_database_code_depnum_ccdc_archive 'CCDC 1845094'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C36 H40 N14 Np O13, C18 H18 N12 O6, Cl O4, H2 O'
_chemical_formula_sum            'C54 H60 Cl N26 Np O24'
_chemical_formula_weight         1729.73
_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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 '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                   15.2162(9)
_cell_length_b                   15.3864(9)
_cell_length_c                   15.6650(9)
_cell_angle_alpha                73.052(2)
_cell_angle_beta                 82.550(2)
_cell_angle_gamma                67.868(2)
_cell_volume                     3248.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0609 before and 0.0518 after correction. The Ratio of minimum to maximum transmission is 0.9414. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'yellow green'
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         2.916
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13448
_reflns_number_total             14959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         14959
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+8.6489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0911
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O22)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Ternary CH refined with riding coordinates:
 C01K(H01K), C02J(H02J), C02L(H02L), C02M(H02M), C023(H023), C025(H025),
 C01H(H01H), C01W(H01W), C01Z(H01Z), C02A(H02I), C02K(H02O), C021(H021)
3.d Secondary CH2 refined with riding coordinates:
 C01F(H01A,H01B), C01X(H01C,H01D), C02R(H02A,H02B), C02T(H02C,H02D), C024(H02E,
 H02F), C028(H02G,H02H), C01Y(H01M,H01N), C02B(H02T,H02U), C02C(H02V,H02W),
 C02P(H02Z,H), C02S(H02,HA), C020(H0AA,HB), C01M(H01E,H01F), C01S(H01G,H01I),
 C01V(H01J,H01L), C02G(H02K,H02N), C02N(H02P,H02Q), C02Q(H02R,H02S)
3.e Aromatic/amide H refined with riding coordinates:
 C01O(H01O), C01P(H01P), C01T(H01T), C01U(H01U), C02F(H02X), C02O(H02Y),
 C026(H026), C029(H029)
;
_atom_sites_solution_hydrogens   mixed
_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
C01A C 1.3003(2) -0.5175(2) 0.4200(2) 0.0189(6) Uani 1 1 d . . . . .
C01C C 0.9780(2) -0.3378(3) 0.2288(2) 0.0241(7) Uani 1 1 d . . . . .
C01F C 0.6643(2) -0.5196(2) 0.4493(2) 0.0220(7) Uani 1 1 d . . . . .
H01A H 0.6309 -0.5627 0.4458 0.026 Uiso 1 1 calc R . . . .
H01B H 0.6175 -0.4523 0.4374 0.026 Uiso 1 1 calc R . . . .
C01K C 1.2723(2) -0.3546(2) 0.4036(3) 0.0229(7) Uani 1 1 d . . . . .
H01K H 1.3229 -0.3263 0.3971 0.028 Uiso 1 1 calc R . . . .
C01Q C 0.7586(2) -0.4446(2) 0.3315(2) 0.0187(6) Uani 1 1 d . . . . .
C01X C 1.2764(2) -0.5228(3) 0.2705(2) 0.0246(7) Uani 1 1 d . . . . .
H01C H 1.3081 -0.4932 0.2170 0.030 Uiso 1 1 calc R . . . .
H01D H 1.3189 -0.5910 0.2942 0.030 Uiso 1 1 calc R . . . .
C02E C 0.9548(3) -0.7066(3) 0.3826(3) 0.0268(8) Uani 1 1 d . . . . .
C02I C 1.1191(3) -0.2513(3) 0.3563(3) 0.0278(8) Uani 1 1 d . . . . .
C02J C 1.0428(2) -0.4787(3) 0.1780(2) 0.0266(8) Uani 1 1 d . . . . .
H02J H 1.0332 -0.4766 0.1154 0.032 Uiso 1 1 calc R . . . .
C02L C 0.7950(2) -0.6116(3) 0.3541(3) 0.0250(7) Uani 1 1 d . . . . .
H02L H 0.7542 -0.6398 0.3343 0.030 Uiso 1 1 calc R . . . .
C02M C 0.8568(2) -0.5758(3) 0.2760(3) 0.0256(7) Uani 1 1 d . . . . .
H02M H 0.8416 -0.5822 0.2184 0.031 Uiso 1 1 calc R . . . .
C02R C 0.8389(3) -0.7499(3) 0.4970(3) 0.0304(8) Uani 1 1 d . . . . .
H02A H 0.7819 -0.7603 0.4847 0.036 Uiso 1 1 calc R . . . .
H02B H 0.8915 -0.8138 0.5101 0.036 Uiso 1 1 calc R . . . .
C02T C 1.0333(3) -0.6479(3) 0.2417(3) 0.0311(8) Uani 1 1 d . . . . .
H02C H 1.0815 -0.7139 0.2617 0.037 Uiso 1 1 calc R . . . .
H02D H 1.0126 -0.6410 0.1820 0.037 Uiso 1 1 calc R . . . .
C022 C 1.1631(2) -0.6022(3) 0.2709(2) 0.0237(7) Uani 1 1 d . . . . .
C023 C 1.1229(2) -0.4409(3) 0.1828(2) 0.0262(8) Uani 1 1 d . . . . .
H023 H 1.1536 -0.4242 0.1230 0.031 Uiso 1 1 calc R . . . .
C024 C 0.8639(2) -0.4060(3) 0.2039(2) 0.0262(8) Uani 1 1 d . . . . .
H02E H 0.8594 -0.4168 0.1456 0.031 Uiso 1 1 calc R . . . .
H02F H 0.8202 -0.3392 0.2034 0.031 Uiso 1 1 calc R . . . .
C025 C 1.2548(2) -0.3683(2) 0.3142(2) 0.0227(7) Uani 1 1 d . . . . .
H025 H 1.3033 -0.3556 0.2676 0.027 Uiso 1 1 calc R . . . .
C028 C 1.1134(3) -0.2831(3) 0.2112(3) 0.0296(8) Uani 1 1 d . . . . .
H02G H 1.1590 -0.2816 0.1600 0.036 Uiso 1 1 calc R . . . .
H02H H 1.0615 -0.2188 0.1998 0.036 Uiso 1 1 calc R . . . .
N3 N 0.7382(2) -0.5243(2) 0.3811(2) 0.0214(6) Uani 1 1 d . . . . .
N4 N 0.8332(2) -0.4747(2) 0.2740(2) 0.0226(6) Uani 1 1 d . . . . .
N5 N 0.8641(2) -0.6853(2) 0.4182(2) 0.0283(7) Uani 1 1 d . . . . .
N6 N 0.9526(2) -0.6392(2) 0.3031(2) 0.0267(7) Uani 1 1 d . . . . .
N7 N 0.9601(2) -0.4132(2) 0.2136(2) 0.0250(6) Uani 1 1 d . . . . .
N8 N 1.0742(2) -0.3562(2) 0.2151(2) 0.0261(6) Uani 1 1 d . . . . .
N9 N 1.0770(2) -0.5775(2) 0.2337(2) 0.0279(7) Uani 1 1 d . . . . .
N10 N 1.1888(2) -0.5226(2) 0.2446(2) 0.0266(7) Uani 1 1 d . . . . .
N11 N 1.1611(2) -0.2979(2) 0.2908(2) 0.0264(7) Uani 1 1 d . . . . .
N12 N 1.1802(2) -0.2879(2) 0.4253(2) 0.0290(7) Uani 1 1 d . . . . .
N13 N 1.2626(2) -0.4700(2) 0.3377(2) 0.0213(6) Uani 1 1 d . . . . .
N14 N 1.3009(2) -0.4520(2) 0.4615(2) 0.0215(6) Uani 1 1 d . . . . .
O7 O 1.33085(16) -0.60675(16) 0.45206(16) 0.0202(5) Uani 1 1 d . . . . .
O8 O 1.20867(18) -0.68221(19) 0.31733(18) 0.0290(6) Uani 1 1 d . . . . .
O9 O 1.02523(19) -0.77414(19) 0.4160(2) 0.0348(6) Uani 1 1 d . . . . .
O10 O 0.71678(17) -0.36097(17) 0.33480(16) 0.0221(5) Uani 1 1 d . . . . .
O11 O 0.92083(18) -0.26795(19) 0.25056(18) 0.0282(6) Uani 1 1 d . . . . .
O12 O 1.04081(19) -0.18645(19) 0.3526(2) 0.0365(7) Uani 1 1 d . . . . .
C01E C 0.6572(3) 0.0890(3) 0.4675(2) 0.0255(7) Uani 1 1 d . . . . .
C01I C 0.5439(3) 0.4357(3) 0.2959(3) 0.0284(8) Uani 1 1 d . . . . .
C01J C 0.5611(2) 0.5278(2) 0.2450(2) 0.0232(7) Uani 1 1 d . . . . .
C01N C 0.7099(2) -0.0150(2) 0.4631(2) 0.0219(7) Uani 1 1 d . . . . .
C01O C 0.5149(2) 0.6099(3) 0.2753(2) 0.0253(7) Uani 1 1 d . . . . .
H01O H 0.4712 0.6083 0.3244 0.030 Uiso 1 1 calc R . . . .
C01P C 0.5323(3) 0.6939(3) 0.2343(2) 0.0256(7) Uani 1 1 d . . . . .
H01P H 0.5016 0.7501 0.2557 0.031 Uiso 1 1 calc R . . . .
C01T C 0.6756(2) -0.0849(3) 0.5140(2) 0.0239(7) Uani 1 1 d . . . . .
H01T H 0.6227 -0.0679 0.5533 0.029 Uiso 1 1 calc R . . . .
C01U C 0.7172(2) -0.1791(3) 0.5084(2) 0.0220(7) Uani 1 1 d . . . . .
H01U H 0.6940 -0.2277 0.5446 0.026 Uiso 1 1 calc R . . . .
C01Y C 0.8298(3) -0.3030(2) 0.4419(2) 0.0231(7) Uani 1 1 d . . . . .
H01M H 0.8361 -0.3004 0.3776 0.028 Uiso 1 1 calc R . . . .
H01N H 0.7843 -0.3358 0.4693 0.028 Uiso 1 1 calc R . . . .
C02B C 0.9251(3) -0.3626(2) 0.4844(3) 0.0241(7) Uani 1 1 d . . . . .
H02T H 0.9215 -0.3612 0.5476 0.029 Uiso 1 1 calc R . . . .
H02U H 0.9734 -0.3352 0.4528 0.029 Uiso 1 1 calc R . . . .
C02C C 0.9528(3) -0.4673(3) 0.4788(3) 0.0286(8) Uani 1 1 d . . . . .
H02V H 0.9031 -0.4932 0.5093 0.034 Uiso 1 1 calc R . . . .
H02W H 0.9562 -0.4677 0.4154 0.034 Uiso 1 1 calc R . . . .
C02F C 0.7871(3) -0.0412(3) 0.4056(3) 0.0284(8) Uani 1 1 d . . . . .
H02X H 0.8126 0.0060 0.3705 0.034 Uiso 1 1 calc R . . . .
C02O C 0.6238(3) 0.5324(3) 0.1723(2) 0.0259(7) Uani 1 1 d . . . . .
H02Y H 0.6569 0.4766 0.1508 0.031 Uiso 1 1 calc R . . . .
C02P C 0.5282(3) 0.8645(3) 0.0652(3) 0.0301(8) Uani 1 1 d . . . . .
H02Z H 0.4685 0.8727 0.1011 0.036 Uiso 1 1 calc R . . . .
H H 0.5229 0.8407 0.0145 0.036 Uiso 1 1 calc R . . . .
C02S C 0.5404(3) 0.9625(3) 0.0294(3) 0.0316(9) Uani 1 1 d . . . . .
H02 H 0.5445 0.9868 0.0802 0.038 Uiso 1 1 calc R . . . .
HA H 0.6008 0.9540 -0.0055 0.038 Uiso 1 1 calc R . . . .
C020 C 0.6104(3) 0.7895(3) 0.1224(3) 0.0314(9) Uani 1 1 d . . . . .
H0AA H 0.6692 0.7761 0.0850 0.038 Uiso 1 1 calc R . . . .
HB H 0.6199 0.8157 0.1698 0.038 Uiso 1 1 calc R . . . .
C026 C 0.8266(2) -0.1360(3) 0.4001(3) 0.0265(8) Uani 1 1 d . . . . .
H026 H 0.8785 -0.1543 0.3601 0.032 Uiso 1 1 calc R . . . .
C029 C 0.6371(3) 0.6191(3) 0.1318(2) 0.0261(7) Uani 1 1 d . . . . .
H029 H 0.6782 0.6239 0.0809 0.031 Uiso 1 1 calc R . . . .
N1 N 0.79110(19) -0.2026(2) 0.45159(19) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.5924(2) 0.6967(2) 0.1642(2) 0.0231(6) Uani 1 1 d . . . . .
Np1 Np 0.51045(2) 0.27985(2) 0.44304(2) 0.01660(5) Uani 1 1 d . . . . .
O1 O 0.46084(18) 0.23310(19) 0.37461(17) 0.0256(5) Uani 1 1 d . . . . .
O1W O 0.41809(17) 0.22794(17) 0.58053(16) 0.0212(5) Uani 1 1 d . . . . .
H1WA H 0.4573 0.1836 0.6219 0.032 Uiso 1 1 d GR . . . .
H1WB H 0.3841 0.1974 0.5692 0.032 Uiso 1 1 d GR . . . .
O2 O 0.5603(2) 0.3258(2) 0.51150(19) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.67433(19) 0.15705(18) 0.40952(19) 0.0314(6) Uani 1 1 d . . . . .
O4 O 0.5931(2) 0.10320(19) 0.52627(19) 0.0368(7) Uani 1 1 d . . . . .
O5 O 0.6066(2) 0.3555(2) 0.2995(2) 0.0346(6) Uani 1 1 d . . . . .
O6 O 0.4663(2) 0.4471(2) 0.3377(2) 0.0437(8) Uani 1 1 d . . . . .
C01G C 0.8142(2) 0.8700(3) 0.0103(2) 0.0236(7) Uani 1 1 d . . . . .
C01H C 0.6100(3) 1.1439(2) 0.1983(2) 0.0215(7) Uani 1 1 d . . . . .
H01H H 0.6162 1.1754 0.2436 0.026 Uiso 1 1 calc R . . . .
C01L C 0.7002(3) 0.7582(3) -0.1227(2) 0.0235(7) Uani 1 1 d . . . . .
C01M C 0.5351(2) 1.0330(2) 0.3097(2) 0.0201(6) Uani 1 1 d . . . . .
H01E H 0.5278 1.0748 0.3497 0.024 Uiso 1 1 calc R . . . .
H01F H 0.5609 0.9645 0.3453 0.024 Uiso 1 1 calc R . . . .
C01R C 0.4129(2) 0.9805(2) 0.2724(2) 0.0197(6) Uani 1 1 d . . . . .
C01S C 0.5584(3) 0.7351(2) -0.1591(2) 0.0253(7) Uani 1 1 d . . . . .
H01G H 0.5559 0.7170 -0.2141 0.030 Uiso 1 1 calc R . . . .
H01I H 0.5835 0.6742 -0.1112 0.030 Uiso 1 1 calc R . . . .
C01V C 0.2604(3) 0.9612(3) 0.2665(2) 0.0238(7) Uani 1 1 d . . . . .
H01J H 0.2956 0.8957 0.3043 0.029 Uiso 1 1 calc R . . . .
H01L H 0.2016 0.9900 0.2996 0.029 Uiso 1 1 calc R . . . .
C01W C 0.7020(3) 1.1185(3) 0.1381(2) 0.0222(7) Uani 1 1 d . . . . .
H01W H 0.7520 1.1367 0.1561 0.027 Uiso 1 1 calc R . . . .
C01Z C 0.8332(2) 1.0201(3) -0.0488(2) 0.0232(7) Uani 1 1 d . . . . .
H01Z H 0.8944 1.0286 -0.0448 0.028 Uiso 1 1 calc R . . . .
C02A C 0.8375(2) 0.9738(3) -0.1255(2) 0.0228(7) Uani 1 1 d . . . . .
H02I H 0.9014 0.9579 -0.1558 0.027 Uiso 1 1 calc R . . . .
C02D C 0.6751(2) 0.9746(2) 0.2152(2) 0.0206(7) Uani 1 1 d . . . . .
C02G C 0.7317(3) 1.1879(3) -0.0267(2) 0.0263(7) Uani 1 1 d . . . . .
H02K H 0.7011 1.2520 -0.0689 0.032 Uiso 1 1 calc R . . . .
H02N H 0.7905 1.1881 -0.0064 0.032 Uiso 1 1 calc R . . . .
C02H C 0.7213(2) 1.1310(3) -0.1558(2) 0.0226(7) Uani 1 1 d . . . . .
C02K C 0.2794(2) 1.1238(2) 0.2497(2) 0.0204(7) Uani 1 1 d . . . . .
H02O H 0.2314 1.1365 0.2990 0.024 Uiso 1 1 calc R . . . .
C02N C 0.8370(3) 0.8079(3) -0.1220(2) 0.0243(7) Uani 1 1 d . . . . .
H02P H 0.8886 0.8095 -0.1672 0.029 Uiso 1 1 calc R . . . .
H02Q H 0.8603 0.7455 -0.0755 0.029 Uiso 1 1 calc R . . . .
C02Q C 0.8199(3) 0.9544(3) 0.1197(2) 0.0256(7) Uani 1 1 d . . . . .
H02R H 0.8700 0.9798 0.1228 0.031 Uiso 1 1 calc R . . . .
H02S H 0.8381 0.8875 0.1593 0.031 Uiso 1 1 calc R . . . .
C021 C 0.6327(2) 0.8532(2) -0.2606(2) 0.0196(6) Uani 1 1 d . . . . .
H021 H 0.6419 0.8221 -0.3105 0.024 Uiso 1 1 calc R . . . .
C027 C 0.5744(3) 1.2348(3) 0.0499(2) 0.0233(7) Uani 1 1 d . . . . .
N15 N 0.3182(2) 1.0212(2) 0.25180(19) 0.0215(6) Uani 1 1 d . . . . .
N16 N 0.4421(2) 1.0520(2) 0.27866(19) 0.0202(6) Uani 1 1 d . . . . .
N17 N 0.6023(2) 1.0501(2) 0.23970(19) 0.0221(6) Uani 1 1 d . . . . .
N18 N 0.7313(2) 1.0144(2) 0.1529(2) 0.0250(6) Uani 1 1 d . . . . .
N19 N 0.8162(2) 0.9507(2) 0.02947(19) 0.0254(6) Uani 1 1 d . . . . .
N20 N 0.8167(2) 0.8870(2) -0.08126(19) 0.0229(6) Uani 1 1 d . . . . .
N21 N 0.7568(2) 0.8106(2) -0.16406(19) 0.0232(6) Uani 1 1 d . . . . .
N22 N 0.6229(2) 0.7878(2) -0.17426(19) 0.0227(6) Uani 1 1 d . . . . .
N23 N 0.5368(2) 1.2100(2) 0.13407(19) 0.0239(6) Uani 1 1 d . . . . .
N24 N 0.6685(2) 1.1758(2) 0.0497(2) 0.0248(6) Uani 1 1 d . . . . .
N25 N 0.7566(2) 1.1132(2) -0.0735(2) 0.0247(6) Uani 1 1 d . . . . .
N26 N 0.7651(2) 1.0489(2) -0.1850(2) 0.0255(6) Uani 1 1 d . . . . .
O13 O 0.7180(2) 0.6944(2) -0.05282(17) 0.0330(6) Uani 1 1 d . . . . .
O14 O 0.8116(2) 0.79604(19) 0.06386(17) 0.0306(6) Uani 1 1 d . . . . .
O15 O 0.68774(19) 0.88891(18) 0.24544(17) 0.0278(5) Uani 1 1 d . . . . .
O16 O 0.46189(18) 0.89432(17) 0.28336(16) 0.0238(5) Uani 1 1 d . . . . .
O17 O 0.66384(19) 1.20718(19) -0.19623(18) 0.0286(6) Uani 1 1 d . . . . .
O18 O 0.53210(19) 1.29810(19) -0.01384(17) 0.0295(6) Uani 1 1 d . . . . .
Cl1 Cl 0.8974(2) 0.2903(3) 0.06729(15) 0.1562(16) Uani 1 1 d . . . . .
O19 O 0.8030(6) 0.3228(7) 0.0605(7) 0.174(3) Uani 1 1 d . U . . .
O20 O 0.9301(5) 0.2496(6) 0.1521(4) 0.123(2) Uani 1 1 d . U . . .
O21 O 0.9436(5) 0.2012(10) 0.0232(6) 0.194(4) Uani 1 1 d . U . . .
O22 O 0.9446(9) 0.3510(11) 0.0271(8) 0.257(5) Uani 1 1 d . U . . .
O2W O 0.8286(5) 0.1706(6) 0.2992(5) 0.126(2) Uani 1 1 d . . . . .
H2WA H 0.8885 0.1626 0.2901 0.189 Uiso 1 1 d G . . . .
H2WB H 0.7994 0.2261 0.2620 0.189 Uiso 1 1 d G . . . .


_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
C01A N13 1.361(4) . ?
C01A N14 1.352(4) . ?
C01A O7 1.237(4) . ?
C01C N7 1.376(5) . ?
C01C N8 1.382(4) . ?
C01C O11 1.209(5) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01F N3 1.444(4) . ?
C01F N14 1.444(5) 2_746 ?
C01K H01K 1.0000 . ?
C01K C025 1.545(5) . ?
C01K N12 1.458(4) . ?
C01K N14 1.441(4) . ?
C01Q N3 1.368(4) . ?
C01Q N4 1.377(4) . ?
C01Q O10 1.216(4) . ?
C01X H01C 0.9900 . ?
C01X H01D 0.9900 . ?
C01X N10 1.440(5) . ?
C01X N13 1.459(5) . ?
C02E N5 1.375(5) . ?
C02E N6 1.364(5) . ?
C02E O9 1.221(5) . ?
C02I N11 1.375(5) . ?
C02I N12 1.364(5) . ?
C02I O12 1.227(4) . ?
C02J H02J 1.0000 . ?
C02J C023 1.554(5) . ?
C02J N7 1.450(4) . ?
C02J N9 1.446(5) . ?
C02L H02L 1.0000 . ?
C02L C02M 1.545(5) . ?
C02L N3 1.447(4) . ?
C02L N5 1.452(5) . ?
C02M H02M 1.0000 . ?
C02M N4 1.450(5) . ?
C02M N6 1.451(4) . ?
C02R H02A 0.9900 . ?
C02R H02B 0.9900 . ?
C02R N5 1.452(5) . ?
C02R N12 1.448(5) 2_746 ?
C02T H02C 0.9900 . ?
C02T H02D 0.9900 . ?
C02T N6 1.447(5) . ?
C02T N9 1.440(5) . ?
C022 N9 1.376(5) . ?
C022 N10 1.360(5) . ?
C022 O8 1.221(4) . ?
C023 H023 1.0000 . ?
C023 N8 1.436(5) . ?
C023 N10 1.454(4) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 N4 1.451(5) . ?
C024 N7 1.450(4) . ?
C025 H025 1.0000 . ?
C025 N11 1.443(4) . ?
C025 N13 1.462(4) . ?
C028 H02G 0.9900 . ?
C028 H02H 0.9900 . ?
C028 N8 1.442(5) . ?
C028 N11 1.442(5) . ?
N12 C02R 1.448(5) 2_746 ?
N14 C01F 1.444(5) 2_746 ?
O7 Np1 2.643(2) 1_645 ?
C01E C01N 1.515(5) . ?
C01E Np1 2.895(3) . ?
C01E O3 1.257(4) . ?
C01E O4 1.253(4) . ?
C01I C01J 1.509(5) . ?
C01I Np1 2.952(4) . ?
C01I O5 1.234(5) . ?
C01I O6 1.251(5) . ?
C01J C01O 1.383(5) . ?
C01J C02O 1.391(5) . ?
C01N C01T 1.371(5) . ?
C01N C02F 1.390(5) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.372(5) . ?
C01P H01P 0.9500 . ?
C01P N2 1.336(5) . ?
C01T H01T 0.9500 . ?
C01T C01U 1.371(5) . ?
C01U H01U 0.9500 . ?
C01U N1 1.345(4) . ?
C01Y H01M 0.9900 . ?
C01Y H01N 0.9900 . ?
C01Y C02B 1.510(5) . ?
C01Y N1 1.478(4) . ?
C02B H02T 0.9900 . ?
C02B H02U 0.9900 . ?
C02B C02C 1.530(5) . ?
C02C C02C 1.511(7) 2_746 ?
C02C H02V 0.9900 . ?
C02C H02W 0.9900 . ?
C02F H02X 0.9500 . ?
C02F C026 1.377(5) . ?
C02O H02Y 0.9500 . ?
C02O C029 1.379(5) . ?
C02P H02Z 0.9900 . ?
C02P H 0.9900 . ?
C02P C02S 1.522(5) . ?
C02P C020 1.517(5) . ?
C02S C02S 1.515(7) 2_675 ?
C02S H02 0.9900 . ?
C02S HA 0.9900 . ?
C020 H0AA 0.9900 . ?
C020 HB 0.9900 . ?
C020 N2 1.499(4) . ?
C026 H026 0.9500 . ?
C026 N1 1.347(4) . ?
C029 H029 0.9500 . ?
C029 N2 1.340(5) . ?
Np1 O7 2.643(2) 1_465 ?
Np1 O1 1.818(2) . ?
Np1 O1W 2.512(2) . ?
Np1 O2 1.812(3) . ?
Np1 O3 2.599(3) . ?
Np1 O4 2.540(3) . ?
Np1 O5 2.730(3) . ?
Np1 O6 2.511(3) . ?
O1W H1WA 0.8816 . ?
O1W H1WB 0.8807 . ?
C01G N19 1.371(5) . ?
C01G N20 1.380(4) . ?
C01G O14 1.212(4) . ?
C01H H01H 1.0000 . ?
C01H C01W 1.570(5) . ?
C01H N17 1.443(4) . ?
C01H N23 1.458(4) . ?
C01L N21 1.373(5) . ?
C01L N22 1.368(5) . ?
C01L O13 1.219(4) . ?
C01M H01E 0.9900 . ?
C01M H01F 0.9900 . ?
C01M N16 1.451(4) . ?
C01M N17 1.435(4) . ?
C01R N15 1.377(4) . ?
C01R N16 1.364(4) . ?
C01R O16 1.224(4) . ?
C01S H01G 0.9900 . ?
C01S H01I 0.9900 . ?
C01S N22 1.451(5) . ?
C01S N23 1.445(5) 2_675 ?
C01V H01J 0.9900 . ?
C01V H01L 0.9900 . ?
C01V N15 1.454(4) . ?
C01V N26 1.447(5) 2_675 ?
C01W H01W 1.0000 . ?
C01W N18 1.445(4) . ?
C01W N24 1.445(4) . ?
C01Z H01Z 1.0000 . ?
C01Z C02A 1.550(5) . ?
C01Z N19 1.439(4) . ?
C01Z N25 1.447(5) . ?
C02A H02I 1.0000 . ?
C02A N20 1.444(5) . ?
C02A N26 1.448(4) . ?
C02D N17 1.380(4) . ?
C02D N18 1.375(5) . ?
C02D O15 1.211(4) . ?
C02G H02K 0.9900 . ?
C02G H02N 0.9900 . ?
C02G N24 1.449(4) . ?
C02G N25 1.446(5) . ?
C02H N25 1.374(5) . ?
C02H N26 1.369(5) . ?
C02H O17 1.216(4) . ?
C02K H02O 1.0000 . ?
C02K C021 1.547(5) 2_675 ?
C02K N15 1.455(4) . ?
C02K N21 1.451(4) 2_675 ?
C02N H02P 0.9900 . ?
C02N H02Q 0.9900 . ?
C02N N20 1.450(4) . ?
C02N N21 1.441(5) . ?
C02Q H02R 0.9900 . ?
C02Q H02S 0.9900 . ?
C02Q N18 1.450(5) . ?
C02Q N19 1.441(4) . ?
C021 C02K 1.547(5) 2_675 ?
C021 H021 1.0000 . ?
C021 N16 1.447(4) 2_675 ?
C021 N22 1.460(4) . ?
C027 N23 1.374(4) . ?
C027 N24 1.376(5) . ?
C027 O18 1.219(4) . ?
N16 C021 1.447(4) 2_675 ?
N21 C02K 1.451(4) 2_675 ?
N23 C01S 1.445(5) 2_675 ?
N26 C01V 1.448(5) 2_675 ?
Cl1 O19 1.338(8) . ?
Cl1 O20 1.363(6) . ?
Cl1 O21 1.597(11) . ?
Cl1 O22 1.352(10) . ?
O2W H2WA 0.8702 . ?
O2W H2WB 0.8701 . ?

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
N14 C01A N13 109.4(3) . . ?
O7 C01A N13 125.8(3) . . ?
O7 C01A N14 124.8(3) . . ?
N7 C01C N8 107.7(3) . . ?
O11 C01C N7 126.8(3) . . ?
O11 C01C N8 125.6(4) . . ?
H01A C01F H01B 107.7 . . ?
N3 C01F H01A 108.9 . . ?
N3 C01F H01B 108.9 . . ?
N3 C01F N14 113.4(3) . 2_746 ?
N14 C01F H01A 108.9 2_746 . ?
N14 C01F H01B 108.9 2_746 . ?
C025 C01K H01K 111.5 . . ?
N12 C01K H01K 111.5 . . ?
N12 C01K C025 103.0(3) . . ?
N14 C01K H01K 111.5 . . ?
N14 C01K C025 103.2(3) . . ?
N14 C01K N12 115.5(3) . . ?
N3 C01Q N4 108.2(3) . . ?
O10 C01Q N3 126.5(3) . . ?
O10 C01Q N4 125.3(3) . . ?
H01C C01X H01D 107.8 . . ?
N10 C01X H01C 109.0 . . ?
N10 C01X H01D 109.0 . . ?
N10 C01X N13 112.9(3) . . ?
N13 C01X H01C 109.0 . . ?
N13 C01X H01D 109.0 . . ?
N6 C02E N5 108.1(3) . . ?
O9 C02E N5 126.2(4) . . ?
O9 C02E N6 125.8(4) . . ?
N12 C02I N11 108.3(3) . . ?
O12 C02I N11 125.8(4) . . ?
O12 C02I N12 125.9(4) . . ?
C023 C02J H02J 111.6 . . ?
N7 C02J H02J 111.6 . . ?
N7 C02J C023 103.5(3) . . ?
N9 C02J H02J 111.6 . . ?
N9 C02J C023 103.1(3) . . ?
N9 C02J N7 114.8(3) . . ?
C02M C02L H02L 111.3 . . ?
N3 C02L H02L 111.3 . . ?
N3 C02L C02M 103.3(3) . . ?
N3 C02L N5 115.6(3) . . ?
N5 C02L H02L 111.3 . . ?
N5 C02L C02M 103.6(3) . . ?
C02L C02M H02M 111.5 . . ?
N4 C02M C02L 103.7(3) . . ?
N4 C02M H02M 111.5 . . ?
N4 C02M N6 115.1(3) . . ?
N6 C02M C02L 103.1(3) . . ?
N6 C02M H02M 111.5 . . ?
H02A C02R H02B 107.8 . . ?
N5 C02R H02A 109.1 . . ?
N5 C02R H02B 109.1 . . ?
N12 C02R H02A 109.1 2_746 . ?
N12 C02R H02B 109.1 2_746 . ?
N12 C02R N5 112.7(3) 2_746 . ?
H02C C02T H02D 107.6 . . ?
N6 C02T H02C 108.7 . . ?
N6 C02T H02D 108.7 . . ?
N9 C02T H02C 108.7 . . ?
N9 C02T H02D 108.7 . . ?
N9 C02T N6 114.3(3) . . ?
N10 C022 N9 107.7(3) . . ?
O8 C022 N9 125.7(4) . . ?
O8 C022 N10 126.6(3) . . ?
C02J C023 H023 111.5 . . ?
N8 C023 C02J 103.4(3) . . ?
N8 C023 H023 111.5 . . ?
N8 C023 N10 115.3(3) . . ?
N10 C023 C02J 102.9(3) . . ?
N10 C023 H023 111.5 . . ?
H02E C024 H02F 107.7 . . ?
N4 C024 H02E 108.8 . . ?
N4 C024 H02F 108.8 . . ?
N7 C024 H02E 108.8 . . ?
N7 C024 H02F 108.8 . . ?
N7 C024 N4 113.7(3) . . ?
C01K C025 H025 111.5 . . ?
N11 C025 C01K 103.5(3) . . ?
N11 C025 H025 111.5 . . ?
N11 C025 N13 115.2(3) . . ?
N13 C025 C01K 103.1(3) . . ?
N13 C025 H025 111.5 . . ?
H02G C028 H02H 107.6 . . ?
N8 C028 H02G 108.7 . . ?
N8 C028 H02H 108.7 . . ?
N11 C028 H02G 108.7 . . ?
N11 C028 H02H 108.7 . . ?
N11 C028 N8 114.4(3) . . ?
C01F N3 C02L 124.2(3) . . ?
C01Q N3 C01F 123.2(3) . . ?
C01Q N3 C02L 112.5(3) . . ?
C01Q N4 C02M 111.7(3) . . ?
C01Q N4 C024 121.9(3) . . ?
C02M N4 C024 124.2(3) . . ?
C02E N5 C02L 111.6(3) . . ?
C02E N5 C02R 122.4(3) . . ?
C02L N5 C02R 123.1(3) . . ?
C02E N6 C02M 112.6(3) . . ?
C02E N6 C02T 122.6(3) . . ?
C02T N6 C02M 122.6(3) . . ?
C01C N7 C02J 112.1(3) . . ?
C01C N7 C024 121.1(3) . . ?
C02J N7 C024 123.3(3) . . ?
C01C N8 C023 112.9(3) . . ?
C01C N8 C028 121.1(3) . . ?
C023 N8 C028 124.0(3) . . ?
C02T N9 C02J 124.5(3) . . ?
C022 N9 C02J 113.0(3) . . ?
C022 N9 C02T 122.1(3) . . ?
C01X N10 C023 124.0(3) . . ?
C022 N10 C01X 122.7(3) . . ?
C022 N10 C023 113.1(3) . . ?
C02I N11 C025 112.3(3) . . ?
C02I N11 C028 123.4(3) . . ?
C028 N11 C025 124.2(3) . . ?
C02I N12 C01K 112.0(3) . . ?
C02I N12 C02R 122.8(3) . 2_746 ?
C02R N12 C01K 124.2(3) 2_746 . ?
C01A N13 C01X 120.2(3) . . ?
C01A N13 C025 110.5(3) . . ?
C01X N13 C025 122.2(3) . . ?
C01A N14 C01F 122.4(3) . 2_746 ?
C01A N14 C01K 112.2(3) . . ?
C01K N14 C01F 125.1(3) . 2_746 ?
C01A O7 Np1 124.4(2) . 1_645 ?
C01N C01E Np1 160.4(3) . . ?
O3 C01E C01N 119.6(3) . . ?
O3 C01E Np1 63.84(18) . . ?
O4 C01E C01N 117.3(3) . . ?
O4 C01E Np1 61.17(18) . . ?
O4 C01E O3 122.9(3) . . ?
C01J C01I Np1 161.9(3) . . ?
O5 C01I C01J 120.4(3) . . ?
O5 C01I Np1 67.6(2) . . ?
O5 C01I O6 123.6(3) . . ?
O6 C01I C01J 115.8(3) . . ?
O6 C01I Np1 57.45(19) . . ?
C01O C01J C01I 117.7(3) . . ?
C01O C01J C02O 119.0(3) . . ?
C02O C01J C01I 123.2(3) . . ?
C01T C01N C01E 118.0(3) . . ?
C01T C01N C02F 119.1(3) . . ?
C02F C01N C01E 122.8(3) . . ?
C01J C01O H01O 120.1 . . ?
C01P C01O C01J 119.8(3) . . ?
C01P C01O H01O 120.1 . . ?
C01O C01P H01P 120.0 . . ?
N2 C01P C01O 120.0(3) . . ?
N2 C01P H01P 120.0 . . ?
C01N C01T H01T 119.9 . . ?
C01U C01T C01N 120.3(3) . . ?
C01U C01T H01T 119.9 . . ?
C01T C01U H01U 120.2 . . ?
N1 C01U C01T 119.7(3) . . ?
N1 C01U H01U 120.2 . . ?
H01M C01Y H01N 107.7 . . ?
C02B C01Y H01M 108.9 . . ?
C02B C01Y H01N 108.9 . . ?
N1 C01Y H01M 108.9 . . ?
N1 C01Y H01N 108.9 . . ?
N1 C01Y C02B 113.4(3) . . ?
C01Y C02B H02T 110.0 . . ?
C01Y C02B H02U 110.0 . . ?
C01Y C02B C02C 108.6(3) . . ?
H02T C02B H02U 108.4 . . ?
C02C C02B H02T 110.0 . . ?
C02C C02B H02U 110.0 . . ?
C02B C02C H02V 109.2 . . ?
C02B C02C H02W 109.2 . . ?
C02C C02C C02B 112.1(4) 2_746 . ?
C02C C02C H02V 109.2 2_746 . ?
C02C C02C H02W 109.2 2_746 . ?
H02V C02C H02W 107.9 . . ?
C01N C02F H02X 120.3 . . ?
C026 C02F C01N 119.5(3) . . ?
C026 C02F H02X 120.3 . . ?
C01J C02O H02Y 120.5 . . ?
C029 C02O C01J 119.0(4) . . ?
C029 C02O H02Y 120.5 . . ?
H02Z C02P H 107.9 . . ?
C02S C02P H02Z 109.2 . . ?
C02S C02P H 109.2 . . ?
C020 C02P H02Z 109.2 . . ?
C020 C02P H 109.2 . . ?
C020 C02P C02S 112.1(3) . . ?
C02P C02S H02 109.1 . . ?
C02P C02S HA 109.1 . . ?
C02S C02S C02P 112.5(4) 2_675 . ?
C02S C02S H02 109.1 2_675 . ?
C02S C02S HA 109.1 2_675 . ?
H02 C02S HA 107.8 . . ?
C02P C020 H0AA 109.4 . . ?
C02P C020 HB 109.4 . . ?
H0AA C020 HB 108.0 . . ?
N2 C020 C02P 111.1(3) . . ?
N2 C020 H0AA 109.4 . . ?
N2 C020 HB 109.4 . . ?
C02F C026 H026 120.2 . . ?
N1 C026 C02F 119.6(3) . . ?
N1 C026 H026 120.2 . . ?
C02O C029 H029 119.9 . . ?
N2 C029 C02O 120.2(3) . . ?
N2 C029 H029 119.9 . . ?
C01U N1 C01Y 118.5(3) . . ?
C01U N1 C026 121.8(3) . . ?
C026 N1 C01Y 119.6(3) . . ?
C01P N2 C020 118.2(3) . . ?
C01P N2 C029 121.9(3) . . ?
C029 N2 C020 119.9(3) . . ?
O7 Np1 C01E 151.16(9) 1_465 . ?
O7 Np1 C01I 89.37(9) 1_465 . ?
O7 Np1 O5 112.79(8) 1_465 . ?
C01E Np1 C01I 115.91(11) . . ?
O1 Np1 O7 81.72(10) . 1_465 ?
O1 Np1 C01E 81.96(11) . . ?
O1 Np1 C01I 96.09(12) . . ?
O1 Np1 O1W 93.56(10) . . ?
O1 Np1 O3 86.28(10) . . ?
O1 Np1 O4 86.11(11) . . ?
O1 Np1 O5 91.55(10) . . ?
O1 Np1 O6 94.12(12) . . ?
O1W Np1 O7 63.87(7) . 1_465 ?
O1W Np1 C01E 93.66(9) . . ?
O1W Np1 C01I 149.87(9) . . ?
O1W Np1 O3 118.84(8) . . ?
O1W Np1 O4 68.14(8) . . ?
O1W Np1 O5 173.36(8) . . ?
O2 Np1 O7 98.54(11) . 1_465 ?
O2 Np1 C01E 97.73(12) . . ?
O2 Np1 C01I 84.11(12) . . ?
O2 Np1 O1 179.68(13) . . ?
O2 Np1 O1W 86.39(11) . . ?
O2 Np1 O3 93.47(12) . . ?
O2 Np1 O4 93.58(12) . . ?
O2 Np1 O5 88.53(11) . . ?
O2 Np1 O6 86.16(13) . . ?
O3 Np1 O7 167.89(9) . 1_465 ?
O3 Np1 C01E 25.73(9) . . ?
O3 Np1 C01I 90.28(9) . . ?
O3 Np1 O5 65.73(8) . . ?
O4 Np1 O7 129.37(8) . 1_465 ?
O4 Np1 C01E 25.60(9) . . ?
O4 Np1 C01I 140.89(10) . . ?
O4 Np1 O3 50.79(8) . . ?
O4 Np1 O5 116.51(8) . . ?
O5 Np1 C01E 91.26(9) . . ?
O5 Np1 C01I 24.69(10) . . ?
O6 Np1 O7 64.65(8) . 1_465 ?
O6 Np1 C01E 140.29(10) . . ?
O6 Np1 C01I 24.83(10) . . ?
O6 Np1 O1W 126.05(9) . . ?
O6 Np1 O3 114.91(9) . . ?
O6 Np1 O4 165.69(9) . . ?
O6 Np1 O5 49.19(9) . . ?
Np1 O1W H1WA 109.8 . . ?
Np1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 104.0 . . ?
C01E O3 Np1 90.4(2) . . ?
C01E O4 Np1 93.2(2) . . ?
C01I O5 Np1 87.8(2) . . ?
C01I O6 Np1 97.7(2) . . ?
N19 C01G N20 108.0(3) . . ?
O14 C01G N19 126.5(3) . . ?
O14 C01G N20 125.5(3) . . ?
C01W C01H H01H 111.7 . . ?
N17 C01H H01H 111.7 . . ?
N17 C01H C01W 102.8(3) . . ?
N17 C01H N23 115.1(3) . . ?
N23 C01H H01H 111.7 . . ?
N23 C01H C01W 103.1(3) . . ?
N22 C01L N21 108.6(3) . . ?
O13 C01L N21 125.1(4) . . ?
O13 C01L N22 126.2(4) . . ?
H01E C01M H01F 107.6 . . ?
N16 C01M H01E 108.7 . . ?
N16 C01M H01F 108.7 . . ?
N17 C01M H01E 108.7 . . ?
N17 C01M H01F 108.7 . . ?
N17 C01M N16 114.3(3) . . ?
N16 C01R N15 108.6(3) . . ?
O16 C01R N15 125.2(3) . . ?
O16 C01R N16 126.3(3) . . ?
H01G C01S H01I 107.7 . . ?
N22 C01S H01G 108.9 . . ?
N22 C01S H01I 108.9 . . ?
N23 C01S H01G 108.9 2_675 . ?
N23 C01S H01I 108.9 2_675 . ?
N23 C01S N22 113.4(3) 2_675 . ?
H01J C01V H01L 107.7 . . ?
N15 C01V H01J 108.8 . . ?
N15 C01V H01L 108.8 . . ?
N26 C01V H01J 108.8 2_675 . ?
N26 C01V H01L 108.8 2_675 . ?
N26 C01V N15 113.7(3) 2_675 . ?
C01H C01W H01W 111.5 . . ?
N18 C01W C01H 103.3(3) . . ?
N18 C01W H01W 111.5 . . ?
N24 C01W C01H 103.1(3) . . ?
N24 C01W H01W 111.5 . . ?
N24 C01W N18 115.4(3) . . ?
C02A C01Z H01Z 111.1 . . ?
N19 C01Z H01Z 111.1 . . ?
N19 C01Z C02A 103.4(3) . . ?
N19 C01Z N25 116.0(3) . . ?
N25 C01Z H01Z 111.1 . . ?
N25 C01Z C02A 103.6(3) . . ?
C01Z C02A H02I 111.5 . . ?
N20 C02A C01Z 103.7(3) . . ?
N20 C02A H02I 111.5 . . ?
N20 C02A N26 115.2(3) . . ?
N26 C02A C01Z 102.9(3) . . ?
N26 C02A H02I 111.5 . . ?
N18 C02D N17 107.5(3) . . ?
O15 C02D N17 125.7(3) . . ?
O15 C02D N18 126.8(3) . . ?
H02K C02G H02N 107.7 . . ?
N24 C02G H02K 108.8 . . ?
N24 C02G H02N 108.8 . . ?
N25 C02G H02K 108.8 . . ?
N25 C02G H02N 108.8 . . ?
N25 C02G N24 113.9(3) . . ?
N26 C02H N25 107.6(3) . . ?
O17 C02H N25 125.9(3) . . ?
O17 C02H N26 126.4(3) . . ?
C021 C02K H02O 111.5 2_675 . ?
N15 C02K H02O 111.5 . . ?
N15 C02K C021 103.7(3) . 2_675 ?
N21 C02K H02O 111.5 2_675 . ?
N21 C02K C021 103.0(3) 2_675 2_675 ?
N21 C02K N15 114.9(3) 2_675 . ?
H02P C02N H02Q 107.6 . . ?
N20 C02N H02P 108.7 . . ?
N20 C02N H02Q 108.7 . . ?
N21 C02N H02P 108.7 . . ?
N21 C02N H02Q 108.7 . . ?
N21 C02N N20 114.2(3) . . ?
H02R C02Q H02S 107.7 . . ?
N18 C02Q H02R 108.8 . . ?
N18 C02Q H02S 108.8 . . ?
N19 C02Q H02R 108.8 . . ?
N19 C02Q H02S 108.8 . . ?
N19 C02Q N18 114.0(3) . . ?
C02K C021 H021 111.8 2_675 . ?
N16 C021 C02K 103.0(3) 2_675 2_675 ?
N16 C021 H021 111.8 2_675 . ?
N16 C021 N22 114.2(3) 2_675 . ?
N22 C021 C02K 103.6(3) . 2_675 ?
N22 C021 H021 111.8 . . ?
N23 C027 N24 108.2(3) . . ?
O18 C027 N23 126.1(3) . . ?
O18 C027 N24 125.7(3) . . ?
C01R N15 C01V 121.0(3) . . ?
C01R N15 C02K 111.4(3) . . ?
C01V N15 C02K 123.3(3) . . ?
C01R N16 C01M 123.3(3) . . ?
C01R N16 C021 112.7(3) . 2_675 ?
C021 N16 C01M 123.7(3) 2_675 . ?
C01M N17 C01H 124.2(3) . . ?
C02D N17 C01H 113.3(3) . . ?
C02D N17 C01M 121.8(3) . . ?
C01W N18 C02Q 124.3(3) . . ?
C02D N18 C01W 113.0(3) . . ?
C02D N18 C02Q 121.8(3) . . ?
C01G N19 C01Z 112.5(3) . . ?
C01G N19 C02Q 122.0(3) . . ?
C01Z N19 C02Q 124.4(3) . . ?
C01G N20 C02A 111.6(3) . . ?
C01G N20 C02N 120.7(3) . . ?
C02A N20 C02N 122.7(3) . . ?
C01L N21 C02K 112.4(3) . 2_675 ?
C01L N21 C02N 123.1(3) . . ?
C02N N21 C02K 124.2(3) . 2_675 ?
C01L N22 C01S 122.7(3) . . ?
C01L N22 C021 111.4(3) . . ?
C01S N22 C021 122.4(3) . . ?
C01S N23 C01H 123.7(3) 2_675 . ?
C027 N23 C01H 112.0(3) . . ?
C027 N23 C01S 122.1(3) . 2_675 ?
C01W N24 C02G 122.9(3) . . ?
C027 N24 C01W 112.7(3) . . ?
C027 N24 C02G 122.7(3) . . ?
C02G N25 C01Z 124.3(3) . . ?
C02H N25 C01Z 112.5(3) . . ?
C02H N25 C02G 122.2(3) . . ?
C01V N26 C02A 124.1(3) 2_675 . ?
C02H N26 C01V 122.8(3) . 2_675 ?
C02H N26 C02A 113.2(3) . . ?
O19 Cl1 O20 115.3(6) . . ?
O19 Cl1 O21 108.7(5) . . ?
O19 Cl1 O22 119.1(8) . . ?
O20 Cl1 O21 102.2(6) . . ?
O22 Cl1 O20 105.7(6) . . ?
O22 Cl1 O21 104.0(8) . . ?
H2WA O2W H2WB 104.5 . . ?

_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_H2L_ClO4_2
_database_code_depnum_ccdc_archive 'CCDC 1845097'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C36 H36 N24 O12), C9 H11 N O2, C18 H21 N2 O4, C9 H10 N O2, 4(Cl O4), 14(O)'
_chemical_formula_sum            'C108 H114 Cl4 N52 O62'
_chemical_formula_weight         3274.31
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.6870(12)
_cell_length_b                   15.9445(15)
_cell_length_c                   35.622(3)
_cell_angle_alpha                86.375(5)
_cell_angle_beta                 88.628(5)
_cell_angle_gamma                67.119(4)
_cell_volume                     6625.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      58.34
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1038 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.8323. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3380
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.722
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38233
_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.447
_diffrn_reflns_theta_min         3.192
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.722
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10733
_reflns_number_total             17292
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2047
_refine_ls_number_reflns         17292
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.1290
_refine_ls_restrained_S_all      1.130
_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)+(0.3200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3611
_refine_ls_wR_factor_ref         0.4344
_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 O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O37) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O49)
\\sim Ueq, Uanis(O55) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Sof(O50')=1-FVAR(1)
 Sof(O50)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02X(H02X), C03A(H03A),
 C03F(H03F), C03G(H03G), C03N(H03N), C04K(H04K), C031(H031), C035(H035),
 C02V(H02V), C03C(H03Q), C03O(H03T), C04C(H04I), C04F(H04J), C047(H047),
 C03T(H03W), C04A(H04R), C05E(H05K), C05F(H05L), C05Y(H05Y), C049(H049)
4.b Secondary CH2 refined with riding coordinates:
 C03B(H03B,H03C), C03I(H03D,H03E), C03P(H03H,H03I), C03Q(H03J,H03K), C03S(H03L,
 H03M), C04B(H04A,H04B), C04E(H04C,H04D), C05R(H05A,H05B), C038(H03O,H03P),
 C044(H04E,H04F), C046(H04G,H04H), C055(H05C,H05D), C03M(H03R,H03S), C04J(H04L,
 H04M), C04O(H04N,H04O), C05L(H05E,H05F), C041(H04P,H04Q), C059(H05G,H05H),
 C03K(H03U,H03V), C03Y(H03X,H03Y), C04G(H04S,H04T), C05D(H05I,H05J), C05X(H05M,
 H05N), C050(H05O,H05P), C04V(H04,H), C042(H1AA,HA), C056(H2AA,HB), C03H(H03Z,
 HC), C04U(H04W,H04X), C05J(H05S,H05T), C05N(H05U,H05V), C05V(H05W,H05X),
 C052(H05Z,HD), C04N(H4AA,HE), C05A(H5AA,HF), C05M(H6AA,HG)
4.c Aromatic/amide H refined with riding coordinates:
 C04P(H04Y), C04S(H04Z), C05B(H05), C05C(H0AA), C04Q(H04U), C04T(H04V),
 C05G(H05Q), C05H(H05R), C051(H051), C053(H053), C058(H058), C060(H060),
 C04L(H3AA), C05S(H7AA), C05W(H8AA), C054(H054)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6)
;
_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
C02Q C 0.9652(7) 0.3856(5) 0.7617(3) 0.025(2) Uani 1 1 d . . . . .
H02Q H 1.0471 0.3608 0.7698 0.030 Uiso 1 1 calc R . . . .
C02R C 0.7055(7) 0.4608(5) 0.8776(3) 0.020(2) Uani 1 1 d . . . . .
H02R H 0.7232 0.4607 0.9048 0.024 Uiso 1 1 calc R . . . .
C02S C 0.9562(8) 0.3894(5) 0.7194(3) 0.030(2) Uani 1 1 d . . . . .
H02S H 1.0336 0.3672 0.7074 0.036 Uiso 1 1 calc R . . . .
C02T C 0.6602(7) 0.4669(5) 0.6139(3) 0.029(2) Uani 1 1 d . . . . .
H02T H 0.6692 0.4660 0.5860 0.035 Uiso 1 1 calc R . . . .
C02U C 0.1745(7) 0.7305(5) 0.7547(3) 0.024(2) Uani 1 1 d . . . . .
C02X C 0.2366(7) 0.5884(5) 0.6473(3) 0.023(2) Uani 1 1 d . . . . .
H02X H 0.1657 0.6096 0.6315 0.027 Uiso 1 1 calc R . . . .
C03A C 0.0904(7) 0.6348(5) 0.7808(3) 0.029(2) Uani 1 1 d . . . . .
H03A H 0.0120 0.6610 0.7919 0.035 Uiso 1 1 calc R . . . .
C03B C 0.8635(8) 0.5239(6) 0.6713(3) 0.030(2) Uani 1 1 d . . . . .
H03B H 0.8477 0.5898 0.6708 0.036 Uiso 1 1 calc R . . . .
H03C H 0.9307 0.4949 0.6551 0.036 Uiso 1 1 calc R . . . .
C03D C 0.3313(7) 0.6869(5) 0.6526(3) 0.025(2) Uani 1 1 d . . . . .
C03F C 0.8139(8) 0.4285(5) 0.8533(2) 0.025(2) Uani 1 1 d . . . . .
H03F H 0.8837 0.4066 0.8696 0.030 Uiso 1 1 calc R . . . .
C03G C 0.7780(7) 0.4367(5) 0.6347(3) 0.025(2) Uani 1 1 d . . . . .
H03G H 0.8419 0.4243 0.6161 0.029 Uiso 1 1 calc R . . . .
C03I C 0.1567(8) 0.5018(5) 0.6938(3) 0.031(2) Uani 1 1 d . . . . .
H03D H 0.1682 0.4367 0.6972 0.037 Uiso 1 1 calc R . . . .
H03E H 0.0838 0.5342 0.6800 0.037 Uiso 1 1 calc R . . . .
C03N C 0.3462(8) 0.5559(5) 0.6228(3) 0.029(2) Uani 1 1 d . . . . .
H03N H 0.3275 0.5544 0.5958 0.035 Uiso 1 1 calc R . . . .
C03P C 0.9052(8) 0.2937(5) 0.8139(3) 0.034(3) Uani 1 1 d . . . . .
H03H H 0.9001 0.2332 0.8143 0.041 Uiso 1 1 calc R . . . .
H03I H 0.9766 0.2862 0.8269 0.041 Uiso 1 1 calc R . . . .
C03Q C 0.1768(8) 0.5018(6) 0.8311(3) 0.031(3) Uani 1 1 d . . . . .
H03J H 0.1876 0.4367 0.8323 0.038 Uiso 1 1 calc R . . . .
H03K H 0.1115 0.5342 0.8476 0.038 Uiso 1 1 calc R . . . .
C03R C 0.6938(8) 0.3344(5) 0.6532(3) 0.031(3) Uani 1 1 d . . . . .
C03S C 0.5077(8) 0.4006(5) 0.6194(3) 0.030(2) Uani 1 1 d . . . . .
H03L H 0.5092 0.3385 0.6250 0.036 Uiso 1 1 calc R . . . .
H03M H 0.4955 0.4147 0.5920 0.036 Uiso 1 1 calc R . . . .
C03U C 0.7065(8) 0.5823(5) 0.8372(3) 0.029(2) Uani 1 1 d . . . . .
C03X C 0.3789(8) 0.4347(5) 0.8515(3) 0.027(2) Uani 1 1 d . . . . .
C03Z C 0.3588(8) 0.6861(5) 0.8481(3) 0.031(3) Uani 1 1 d . . . . .
C04B C 0.1622(8) 0.7243(5) 0.8237(3) 0.035(3) Uani 1 1 d . . . . .
H04A H 0.0935 0.7293 0.8386 0.042 Uiso 1 1 calc R . . . .
H04B H 0.1629 0.7861 0.8198 0.042 Uiso 1 1 calc R . . . .
C04E C 0.4936(7) 0.6246(5) 0.6086(3) 0.033(3) Uani 1 1 d . . . . .
H04C H 0.4934 0.6867 0.6089 0.040 Uiso 1 1 calc R . . . .
H04D H 0.4914 0.6106 0.5820 0.040 Uiso 1 1 calc R . . . .
C04H C 0.3456(8) 0.4352(5) 0.6639(3) 0.030(2) Uani 1 1 d . . . . .
C04K C 0.2721(8) 0.5844(5) 0.8670(3) 0.037(3) Uani 1 1 d . . . . .
H04K H 0.2104 0.5979 0.8865 0.045 Uiso 1 1 calc R . . . .
C04M C 0.1803(7) 0.4842(5) 0.7628(3) 0.031(3) Uani 1 1 d . . . . .
C04R C 0.8805(8) 0.2884(5) 0.7464(3) 0.034(3) Uani 1 1 d . . . . .
C05R C 0.5442(8) 0.6173(5) 0.8806(3) 0.036(3) Uani 1 1 d . . . . .
H05A H 0.5564 0.6034 0.9080 0.043 Uiso 1 1 calc R . . . .
H05B H 0.5432 0.6792 0.8749 0.043 Uiso 1 1 calc R . . . .
C030 C 0.7236(8) 0.3302(5) 0.8471(2) 0.025(2) Uani 1 1 d . . . . .
C031 C 0.0853(7) 0.6357(5) 0.7380(2) 0.023(2) Uani 1 1 d . . . . .
H031 H 0.0046 0.6600 0.7286 0.027 Uiso 1 1 calc R . . . .
C035 C 0.3919(8) 0.5515(6) 0.8851(3) 0.035(3) Uani 1 1 d . . . . .
H035 H 0.3869 0.5487 0.9132 0.042 Uiso 1 1 calc R . . . .
C037 C 0.8668(7) 0.5378(5) 0.7396(3) 0.031(3) Uani 1 1 d . . . . .
C038 C 0.8881(7) 0.2971(5) 0.6761(3) 0.028(2) Uani 1 1 d . . . . .
H03O H 0.9565 0.2921 0.6610 0.034 Uiso 1 1 calc R . . . .
H03P H 0.8870 0.2354 0.6798 0.034 Uiso 1 1 calc R . . . .
C039 C 0.6641(8) 0.5862(5) 0.6472(2) 0.023(2) Uani 1 1 d . . . . .
C044 C 0.1494(8) 0.7252(5) 0.6864(3) 0.029(2) Uani 1 1 d . . . . .
H04E H 0.0780 0.7323 0.6735 0.035 Uiso 1 1 calc R . . . .
H04F H 0.1546 0.7856 0.6854 0.035 Uiso 1 1 calc R . . . .
C046 C 0.8997(8) 0.5151(6) 0.8083(3) 0.032(2) Uani 1 1 d . . . . .
H04G H 0.9725 0.4805 0.8218 0.038 Uiso 1 1 calc R . . . .
H04H H 0.8904 0.5798 0.8055 0.038 Uiso 1 1 calc R . . . .
C055 C 0.5536(7) 0.3936(5) 0.8885(3) 0.027(2) Uani 1 1 d . . . . .
H05C H 0.5545 0.4058 0.9154 0.033 Uiso 1 1 calc R . . . .
H05D H 0.5529 0.3320 0.8873 0.033 Uiso 1 1 calc R . . . .
N00X N 0.9104(6) 0.3260(4) 0.7748(2) 0.0282(19) Uani 1 1 d . . . . .
N00Y N 0.5998(7) 0.5585(4) 0.6263(2) 0.033(2) Uani 1 1 d . . . . .
N01C N 0.8090(6) 0.3554(4) 0.8336(2) 0.028(2) Uani 1 1 d . . . . .
N01E N 0.7883(6) 0.3552(4) 0.6560(2) 0.031(2) Uani 1 1 d . . . . .
N01F N 0.1493(6) 0.5390(4) 0.7929(2) 0.033(2) Uani 1 1 d . . . . .
N01H N 0.1550(6) 0.6907(4) 0.7877(2) 0.029(2) Uani 1 1 d . . . . .
N01I N 0.7673(6) 0.5128(4) 0.6558(2) 0.033(2) Uani 1 1 d . . . . .
N01J N 0.6168(6) 0.4006(5) 0.6289(2) 0.034(2) Uani 1 1 d . . . . .
N01K N 0.2457(6) 0.6627(4) 0.6667(2) 0.029(2) Uani 1 1 d . . . . .
N01N N 0.4114(6) 0.4649(4) 0.6390(2) 0.0257(19) Uani 1 1 d . . . . .
N01P N 0.2789(6) 0.5089(4) 0.8453(2) 0.029(2) Uani 1 1 d . . . . .
N01Q N 0.9066(7) 0.4807(4) 0.7713(2) 0.033(2) Uani 1 1 d . . . . .
N01Z N 0.4356(6) 0.6184(5) 0.8715(2) 0.036(2) Uani 1 1 d . . . . .
N010 N 0.4490(6) 0.4606(4) 0.8711(2) 0.029(2) Uani 1 1 d . . . . .
N011 N 0.2483(6) 0.5089(4) 0.6712(2) 0.031(2) Uani 1 1 d . . . . .
N012 N 0.2639(6) 0.6656(4) 0.8446(2) 0.032(2) Uani 1 1 d . . . . .
N013 N 0.8918(6) 0.4858(4) 0.7093(2) 0.032(2) Uani 1 1 d . . . . .
N015 N 0.8966(6) 0.3300(4) 0.7124(2) 0.031(2) Uani 1 1 d . . . . .
N016 N 0.6572(6) 0.3949(4) 0.8707(2) 0.0275(19) Uani 1 1 d . . . . .
N017 N 0.6403(6) 0.5531(4) 0.8612(2) 0.0254(18) Uani 1 1 d . . . . .
N018 N 0.1467(6) 0.5384(4) 0.7303(2) 0.031(2) Uani 1 1 d . . . . .
N022 N 0.8068(6) 0.5084(4) 0.8304(2) 0.030(2) Uani 1 1 d . . . . .
N029 N 0.3936(6) 0.6224(4) 0.6276(2) 0.032(2) Uani 1 1 d . . . . .
N70 N 0.1434(6) 0.6950(4) 0.7258(2) 0.030(2) Uani 1 1 d . . . . .
O21 O 0.8211(6) 0.6201(4) 0.7386(2) 0.042(2) Uani 1 1 d . . . . .
O22 O 0.6854(5) 0.6607(3) 0.82493(18) 0.0340(17) Uani 1 1 d . . . . .
O23 O 0.3730(5) 0.7520(4) 0.83420(19) 0.0381(18) Uani 1 1 d . . . . .
O24 O 0.2157(6) 0.7892(4) 0.7520(2) 0.0399(18) Uani 1 1 d . . . . .
O25 O 0.3468(5) 0.7536(4) 0.65961(18) 0.0317(16) Uani 1 1 d . . . . .
O26 O 0.6382(6) 0.6632(4) 0.6581(2) 0.042(2) Uani 1 1 d . . . . .
O27 O 0.8441(5) 0.2281(4) 0.74921(19) 0.0346(17) Uani 1 1 d . . . . .
O28 O 0.7080(5) 0.2629(4) 0.83939(18) 0.0304(16) Uani 1 1 d . . . . .
O29 O 0.3991(5) 0.3600(4) 0.8394(2) 0.0401(19) Uani 1 1 d . . . . .
O30 O 0.2233(5) 0.4018(4) 0.7647(2) 0.0404(19) Uani 1 1 d . . . . .
O31 O 0.3707(5) 0.3574(3) 0.67727(18) 0.0351(18) Uani 1 1 d . . . . .
O32 O 0.6796(5) 0.2687(4) 0.6674(2) 0.0382(19) Uani 1 1 d . . . . .
C02V C 1.0731(7) 0.2956(5) 0.9726(3) 0.027(2) Uani 1 1 d . . . . .
H02V H 1.0975 0.3473 0.9659 0.032 Uiso 1 1 calc R . . . .
C03C C 0.9499(8) 0.3291(5) 0.9887(3) 0.030(2) Uani 1 1 d . . . . .
H03Q H 0.9174 0.3962 0.9921 0.036 Uiso 1 1 calc R . . . .
C03E C 1.0832(7) 0.2314(5) 1.0327(3) 0.022(2) Uani 1 1 d . . . . .
C03J C 0.6760(8) 0.2195(5) 0.9825(3) 0.030(2) Uani 1 1 d . . . . .
C03M C 0.7642(8) 0.3269(6) 0.9653(3) 0.037(3) Uani 1 1 d . . . . .
H03R H 0.7355 0.3219 0.9403 0.044 Uiso 1 1 calc R . . . .
H03S H 0.7259 0.3912 0.9719 0.044 Uiso 1 1 calc R . . . .
C03O C 1.3820(8) -0.0103(5) 0.9396(3) 0.034(3) Uani 1 1 d . . . . .
H03T H 1.4591 -0.0301 0.9274 0.041 Uiso 1 1 calc R . . . .
C04C C 0.6412(8) 0.2329(6) 1.0456(3) 0.037(3) Uani 1 1 d . . . . .
H04I H 0.5635 0.2713 1.0550 0.044 Uiso 1 1 calc R . . . .
C04F C 0.7064(8) 0.2928(5) 1.0311(3) 0.034(3) Uani 1 1 d . . . . .
H04J H 0.6581 0.3591 1.0329 0.041 Uiso 1 1 calc R . . . .
C04J C 1.1485(8) 0.2178(5) 0.9107(3) 0.036(3) Uani 1 1 d . . . . .
H04L H 1.1925 0.2573 0.9089 0.043 Uiso 1 1 calc R . . . .
H04M H 1.1119 0.2223 0.8860 0.043 Uiso 1 1 calc R . . . .
C04O C 0.6781(9) 0.1128(6) 1.0996(3) 0.039(3) Uani 1 1 d . . . . .
H04N H 0.7207 0.1012 1.1235 0.047 Uiso 1 1 calc R . . . .
H04O H 0.5955 0.1419 1.1054 0.047 Uiso 1 1 calc R . . . .
C04Y C 0.9501(9) 0.2618(5) 0.9330(3) 0.034(3) Uani 1 1 d . . . . .
C05L C 1.4432(8) -0.1392(5) 0.9900(3) 0.036(3) Uani 1 1 d . . . . .
H05E H 1.4679 -0.1442 1.0165 0.043 Uiso 1 1 calc R . . . .
H05F H 1.5123 -0.1687 0.9745 0.043 Uiso 1 1 calc R . . . .
C033 C 0.8051(8) 0.1952(6) 1.0828(3) 0.033(3) Uani 1 1 d . . . . .
C036 C 1.3479(8) 0.0228(6) 1.0020(3) 0.033(3) Uani 1 1 d . . . . .
C041 C 0.8874(7) 0.3033(5) 1.0561(3) 0.028(2) Uani 1 1 d . . . . .
H04P H 0.9316 0.2849 1.0798 0.034 Uiso 1 1 calc R . . . .
H04Q H 0.8475 0.3705 1.0548 0.034 Uiso 1 1 calc R . . . .
C047 C 1.3274(8) 0.0950(6) 0.9429(3) 0.035(3) Uani 1 1 d . . . . .
H047 H 1.3810 0.1241 0.9338 0.042 Uiso 1 1 calc R . . . .
C048 C 1.2191(9) 0.0520(7) 0.9017(3) 0.035(3) Uani 1 1 d . . . . .
C059 C 1.2673(7) 0.1918(5) 0.9994(3) 0.034(3) Uani 1 1 d . . . . .
H05G H 1.2971 0.1820 1.0254 0.041 Uiso 1 1 calc R . . . .
H05H H 1.2981 0.2327 0.9852 0.041 Uiso 1 1 calc R . . . .
N00S N 0.7319(6) 0.2699(4) 0.9927(2) 0.0257(18) Uani 1 1 d . . . . .
N00V N 0.9669(5) 0.2768(4) 1.0242(2) 0.0240(18) Uani 1 1 d . . . . .
N01A N 1.3895(6) -0.0440(5) 0.9777(2) 0.035(2) Uani 1 1 d . . . . .
N01M N 0.7102(6) 0.1758(4) 1.0750(2) 0.032(2) Uani 1 1 d . . . . .
N01S N 1.2999(7) -0.0273(4) 0.9164(2) 0.035(2) Uani 1 1 d . . . . .
N01V N 1.1423(6) 0.2354(4) 1.0002(2) 0.032(2) Uani 1 1 d . . . . .
N01Y N 0.6336(6) 0.1878(4) 1.0130(3) 0.035(2) Uani 1 1 d . . . . .
N02A N 1.2271(7) 0.1234(5) 0.9190(2) 0.039(2) Uani 1 1 d . . . . .
N02B N 0.8862(7) 0.3046(5) 0.9626(3) 0.039(2) Uani 1 1 d . . . . .
N025 N 1.0606(6) 0.2506(4) 0.9389(2) 0.032(2) Uani 1 1 d . . . . .
N026 N 0.8035(6) 0.2632(5) 1.0568(2) 0.035(2) Uani 1 1 d . . . . .
N76 N 1.3067(7) 0.1039(5) 0.9818(2) 0.032(2) Uani 1 1 d . . . . .
O9 O 1.3505(6) 0.0121(4) 1.0364(2) 0.0413(18) Uani 1 1 d . . . . .
O10 O 1.1236(5) 0.1928(4) 1.0625(2) 0.0406(19) Uani 1 1 d . . . . .
O11 O 0.8730(6) 0.1620(4) 1.1081(2) 0.0366(18) Uani 1 1 d . . . . .
O12 O 1.1497(7) 0.0585(4) 0.8790(2) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.9152(6) 0.2394(4) 0.9054(2) 0.0411(19) Uani 1 1 d . . . . .
O14 O 0.6647(5) 0.2028(4) 0.9495(2) 0.0360(17) Uani 1 1 d . . . . .
C02Y C 0.8267(9) 0.2031(5) 0.5837(3) 0.030(3) Uani 1 1 d . . . . .
C03K C 0.5642(7) 0.1306(5) 0.5253(3) 0.031(3) Uani 1 1 d . . . . .
H03U H 0.5340 0.1320 0.4998 0.037 Uiso 1 1 calc R . . . .
H03V H 0.4984 0.1593 0.5421 0.037 Uiso 1 1 calc R . . . .
C03L C 0.6633(7) -0.0353(6) 0.5151(3) 0.027(2) Uani 1 1 d . . . . .
C03T C 1.0477(8) 0.3014(5) 0.4581(3) 0.041(3) Uani 1 1 d . . . . .
H03W H 1.0664 0.3531 0.4469 0.049 Uiso 1 1 calc R . . . .
C03Y C 0.7477(7) -0.2014(5) 0.5200(3) 0.034(3) Uani 1 1 d . . . . .
H03X H 0.7066 -0.1924 0.4958 0.040 Uiso 1 1 calc R . . . .
H03Y H 0.7219 -0.2410 0.5371 0.040 Uiso 1 1 calc R . . . .
C04A C 0.6520(8) 0.2316(5) 0.5549(3) 0.034(3) Uani 1 1 d . . . . .
H04R H 0.5781 0.2676 0.5674 0.041 Uiso 1 1 calc R . . . .
C04G C 0.7422(8) 0.3269(6) 0.4668(3) 0.036(3) Uani 1 1 d . . . . .
H04S H 0.7065 0.3911 0.4737 0.043 Uiso 1 1 calc R . . . .
H04T H 0.7041 0.3215 0.4436 0.043 Uiso 1 1 calc R . . . .
C05D C 0.7158(9) 0.1133(5) 0.6095(3) 0.032(2) Uani 1 1 d . . . . .
H05I H 0.7642 0.1051 0.6319 0.038 Uiso 1 1 calc R . . . .
H05J H 0.6348 0.1408 0.6175 0.038 Uiso 1 1 calc R . . . .
C05E C 0.7076(8) 0.2935(5) 0.5348(3) 0.040(3) Uani 1 1 d . . . . .
H05K H 0.6570 0.3593 0.5366 0.048 Uiso 1 1 calc R . . . .
C05F C 0.9332(8) 0.3359(5) 0.4806(3) 0.033(3) Uani 1 1 d . . . . .
H05L H 0.9005 0.4036 0.4822 0.040 Uiso 1 1 calc R . . . .
C05O C 0.6657(7) 0.2137(6) 0.4893(4) 0.033(3) Uani 1 1 d . . . . .
C05Q C 0.9166(9) 0.2585(6) 0.4281(4) 0.038(3) Uani 1 1 d . . . . .
C05X C 1.1044(8) 0.2182(5) 0.3974(3) 0.035(3) Uani 1 1 d . . . . .
H05M H 1.0578 0.2202 0.3752 0.042 Uiso 1 1 calc R . . . .
H05N H 1.1437 0.2604 0.3917 0.042 Uiso 1 1 calc R . . . .
C05Y C 0.6509(8) 0.0054(5) 0.5783(3) 0.036(3) Uani 1 1 d . . . . .
H05Y H 0.5793 0.0256 0.5937 0.043 Uiso 1 1 calc R . . . .
C032 C 1.0823(8) 0.2440(5) 0.5225(3) 0.025(2) Uani 1 1 d . . . . .
C045 C 0.8212(8) -0.0523(6) 0.6097(3) 0.032(3) Uani 1 1 d . . . . .
C049 C 0.7057(8) -0.1016(5) 0.5762(3) 0.035(3) Uani 1 1 d . . . . .
H049 H 0.6561 -0.1312 0.5885 0.043 Uiso 1 1 calc R . . . .
C050 C 0.8922(8) 0.3157(5) 0.5507(3) 0.030(2) Uani 1 1 d . . . . .
H05O H 0.9423 0.3019 0.5730 0.036 Uiso 1 1 calc R . . . .
H05P H 0.8480 0.3824 0.5485 0.036 Uiso 1 1 calc R . . . .
N01G N 0.7223(6) 0.2696(4) 0.4965(2) 0.0284(19) Uani 1 1 d . . . . .
N01U N 0.6272(6) 0.0354(4) 0.5388(2) 0.035(2) Uani 1 1 d . . . . .
N01X N 0.7383(7) 0.1761(4) 0.5816(2) 0.032(2) Uani 1 1 d . . . . .
N02C N 0.8617(6) 0.3051(5) 0.4587(2) 0.032(2) Uani 1 1 d . . . . .
N019 N 0.7381(6) 0.0247(4) 0.5953(2) 0.0271(19) Uani 1 1 d . . . . .
N020 N 0.8131(6) 0.2703(5) 0.5565(2) 0.034(2) Uani 1 1 d . . . . .
N023 N 0.7166(6) -0.1136(4) 0.5361(2) 0.030(2) Uani 1 1 d . . . . .
N71 N 1.0288(7) 0.2489(5) 0.4299(2) 0.037(2) Uani 1 1 d . . . . .
N72 N 1.1297(7) 0.2480(4) 0.4867(3) 0.039(2) Uani 1 1 d . . . . .
N73 N 0.9642(6) 0.2883(4) 0.5169(2) 0.028(2) Uani 1 1 d . . . . .
N74 N 0.6363(6) 0.1830(4) 0.5240(2) 0.034(2) Uani 1 1 d . . . . .
N75 N 0.8100(6) -0.1255(4) 0.5957(2) 0.030(2) Uani 1 1 d . . . . .
O15 O 1.1294(5) 0.2076(4) 0.5501(2) 0.0366(18) Uani 1 1 d . . . . .
O16 O 0.9046(6) 0.1729(4) 0.60631(19) 0.0326(17) Uani 1 1 d . . . . .
O17 O 0.8963(6) -0.0558(4) 0.6317(2) 0.0404(19) Uani 1 1 d . . . . .
O18 O 0.8758(6) 0.2282(4) 0.4051(2) 0.0426(19) Uani 1 1 d . . . . .
O19 O 0.6518(6) 0.1922(4) 0.4588(2) 0.0384(18) Uani 1 1 d . . . . .
O20 O 0.6500(6) -0.0267(4) 0.4816(2) 0.0397(18) Uani 1 1 d . . . . .
C02Z C 0.9086(7) -0.0332(5) 0.8097(3) 0.030(2) Uani 1 1 d . . . . .
C04P C 0.8823(9) -0.0847(6) 0.8380(3) 0.039(3) Uani 1 1 d . . . . .
H04Y H 0.8713 -0.1383 0.8326 0.047 Uiso 1 1 calc R . . . .
C04S C 0.9284(9) 0.0408(6) 0.8185(3) 0.041(3) Uani 1 1 d . . . . .
H04Z H 0.9494 0.0756 0.7993 0.049 Uiso 1 1 calc R . . . .
C04V C 0.9726(8) -0.0077(6) 0.9466(3) 0.033(2) Uani 1 1 d . . . . .
H04 H 1.0422 -0.0008 0.9363 0.040 Uiso 1 1 calc R . . . .
H H 0.9860 -0.0732 0.9475 0.040 Uiso 1 1 calc R . . . .
C04W C 0.9100(8) -0.0568(6) 0.7687(3) 0.031(2) Uani 1 1 d . . . . .
C05B C 0.8725(10) -0.0579(6) 0.8736(3) 0.048(3) Uani 1 1 d . . . . .
H05 H 0.8521 -0.0922 0.8931 0.058 Uiso 1 1 calc R . . . .
C05C C 0.9182(9) 0.0656(6) 0.8548(3) 0.041(3) Uani 1 1 d . . . . .
H0AA H 0.9305 0.1183 0.8609 0.049 Uiso 1 1 calc R . . . .
C042 C 0.8730(9) 0.0449(6) 0.9214(3) 0.035(2) Uani 1 1 d . . . . .
H1AA H 0.8593 0.1104 0.9211 0.042 Uiso 1 1 calc R . . . .
HA H 0.8039 0.0376 0.9319 0.042 Uiso 1 1 calc R . . . .
C056 C 0.9502(8) 0.0260(6) 0.9857(3) 0.030(2) Uani 1 1 d . . . . .
H2AA H 0.8794 0.0201 0.9954 0.036 Uiso 1 1 calc R . . . .
HB H 0.9367 0.0916 0.9844 0.036 Uiso 1 1 calc R . . . .
N2 N 0.8905(7) 0.0151(4) 0.8819(2) 0.035(2) Uani 1 1 d . . . . .
O3 O 0.9182(7) -0.0071(5) 0.7436(2) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.8997(6) -0.1347(4) 0.76528(19) 0.0407(18) Uani 1 1 d . . . . .
H4 H 0.8954 -0.1428 0.7424 0.061 Uiso 1 1 calc GR . . . .
C03H C 0.5269(9) 0.6353(5) 0.7584(3) 0.034(3) Uani 1 1 d . . . . .
H03Z H 0.4814 0.6463 0.7819 0.041 Uiso 1 1 calc R . . . .
HC H 0.6086 0.6136 0.7655 0.041 Uiso 1 1 calc R . . . .
C04I C 0.5309(8) 0.0958(5) 0.7103(3) 0.034(3) Uani 1 1 d . . . . .
C04Q C 0.4494(8) 0.2295(6) 0.7441(3) 0.035(3) Uani 1 1 d . . . . .
H04U H 0.3843 0.2754 0.7544 0.042 Uiso 1 1 calc R . . . .
C04T C 0.6451(8) 0.1689(5) 0.7324(3) 0.037(3) Uani 1 1 d . . . . .
H04V H 0.7176 0.1724 0.7349 0.045 Uiso 1 1 calc R . . . .
C04U C 0.4944(9) 0.7235(6) 0.7353(3) 0.040(3) Uani 1 1 d . . . . .
H04W H 0.4150 0.7424 0.7261 0.048 Uiso 1 1 calc R . . . .
H04X H 0.5454 0.7144 0.7132 0.048 Uiso 1 1 calc R . . . .
C05G C 0.4128(9) 0.9251(6) 0.7930(3) 0.041(3) Uani 1 1 d . . . . .
H05Q H 0.3454 0.9674 0.8038 0.049 Uiso 1 1 calc R . . . .
C05H C 0.4372(8) 0.1606(6) 0.7264(3) 0.036(3) Uani 1 1 d . . . . .
H05R H 0.3643 0.1572 0.7252 0.043 Uiso 1 1 calc R . . . .
C05I C 0.5175(9) 1.0056(6) 0.8231(3) 0.043(3) Uani 1 1 d . . . . .
C05J C 0.5231(9) 0.3969(6) 0.7425(3) 0.040(3) Uani 1 1 d . . . . .
H05S H 0.4403 0.4163 0.7375 0.048 Uiso 1 1 calc R . . . .
H05T H 0.5634 0.3872 0.7180 0.048 Uiso 1 1 calc R . . . .
C05N C 0.5082(8) 0.5611(6) 0.7384(3) 0.036(3) Uani 1 1 d . . . . .
H05U H 0.4262 0.5821 0.7318 0.043 Uiso 1 1 calc R . . . .
H05V H 0.5525 0.5508 0.7147 0.043 Uiso 1 1 calc R . . . .
C05P C 0.5150(8) 0.9311(6) 0.7987(3) 0.041(3) Uani 1 1 d . . . . .
C05V C 0.5641(9) 0.3086(5) 0.7659(3) 0.034(2) Uani 1 1 d . . . . .
H05W H 0.6455 0.2916 0.7723 0.041 Uiso 1 1 calc R . . . .
H05X H 0.5202 0.3177 0.7897 0.041 Uiso 1 1 calc R . . . .
C040 C 0.5236(8) 0.0220(5) 0.6876(3) 0.032(3) Uani 1 1 d . . . . .
C051 C 0.4055(9) 0.8581(6) 0.7716(3) 0.043(3) Uani 1 1 d . . . . .
H051 H 0.3340 0.8546 0.7669 0.051 Uiso 1 1 calc R . . . .
C052 C 0.5430(9) 0.4722(5) 0.7614(3) 0.034(2) Uani 1 1 d . . . . .
H05Z H 0.5001 0.4832 0.7854 0.041 Uiso 1 1 calc R . . . .
HD H 0.6253 0.4509 0.7676 0.041 Uiso 1 1 calc R . . . .
C053 C 0.6377(8) 0.0994(5) 0.7141(3) 0.031(2) Uani 1 1 d . . . . .
H053 H 0.7041 0.0542 0.7041 0.037 Uiso 1 1 calc R . . . .
C058 C 0.6035(9) 0.8024(6) 0.7626(3) 0.040(3) Uani 1 1 d . . . . .
H058 H 0.6700 0.7587 0.7520 0.048 Uiso 1 1 calc R . . . .
C060 C 0.6129(8) 0.8703(6) 0.7835(3) 0.047(3) Uani 1 1 d . . . . .
H060 H 0.6848 0.8742 0.7869 0.056 Uiso 1 1 calc R . . . .
N3 N 0.5524(7) 0.2327(4) 0.7471(2) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.5028(6) 0.7985(4) 0.7577(2) 0.031(2) Uani 1 1 d . . . . .
O5 O 0.5960(6) -0.0171(4) 0.6653(2) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.4286(5) 0.0077(4) 0.6942(2) 0.0421(19) Uani 1 1 d . . . . .
H6 H 0.4327 -0.0392 0.6837 0.063 Uiso 1 1 calc GR . . . .
O7 O 0.6087(7) 1.0220(5) 0.8184(3) 0.069(3) Uani 1 1 d . . . . .
O8 O 0.4393(7) 1.0422(5) 0.8444(3) 0.079(3) Uani 1 1 d . . . . .
C03V C 1.1478(8) 0.1136(7) 0.7147(3) 0.038(3) Uani 1 1 d . . . . .
C04D C 1.1484(8) 0.0746(6) 0.6783(3) 0.038(3) Uani 1 1 d . . . . .
C04L C 1.1113(8) 0.0056(7) 0.6752(3) 0.037(3) Uani 1 1 d . . . . .
H3AA H 1.0850 -0.0188 0.6968 0.044 Uiso 1 1 calc R . . . .
C04N C 1.0456(8) 0.0160(6) 0.5510(3) 0.033(3) Uani 1 1 d . . . . .
H4AA H 1.0312 0.0817 0.5475 0.040 Uiso 1 1 calc R . . . .
HE H 0.9809 0.0101 0.5653 0.040 Uiso 1 1 calc R . . . .
C05A C 1.1530(8) -0.0322(6) 0.5723(3) 0.038(3) Uani 1 1 d . . . . .
H5AA H 1.2177 -0.0279 0.5573 0.046 Uiso 1 1 calc R . . . .
HF H 1.1659 -0.0975 0.5761 0.046 Uiso 1 1 calc R . . . .
C05M C 1.0533(8) -0.0239(6) 0.5123(3) 0.035(3) Uani 1 1 d . . . . .
H6AA H 1.1203 -0.0200 0.4986 0.042 Uiso 1 1 calc R . . . .
HG H 1.0665 -0.0892 0.5162 0.042 Uiso 1 1 calc R . . . .
C05S C 1.1881(9) 0.1096(6) 0.6471(3) 0.049(3) Uani 1 1 d . . . . .
H7AA H 1.2154 0.1568 0.6490 0.059 Uiso 1 1 calc R . . . .
C05W C 1.1125(8) -0.0278(7) 0.6407(4) 0.048(3) Uani 1 1 d . . . . .
H8AA H 1.0859 -0.0752 0.6381 0.058 Uiso 1 1 calc R . . . .
C054 C 1.1866(9) 0.0729(6) 0.6126(3) 0.044(3) Uani 1 1 d . . . . .
H054 H 1.2114 0.0965 0.5905 0.053 Uiso 1 1 calc R . . . .
N1 N 1.1513(6) 0.0065(4) 0.6104(2) 0.029(2) Uani 1 1 d . . . . .
O1 O 1.1497(7) 0.0592(5) 0.7439(2) 0.055(2) Uani 1 1 d . . . . .
O2 O 1.1507(6) 0.1895(5) 0.7168(2) 0.057(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3864(3) 0.41926(19) 0.99648(13) 0.0947(17) Uani 1 1 d . . . . .
O37 O 0.3689(16) 0.3435(9) 1.0090(6) 0.177(7) Uani 1 1 d . U . . .
O38 O 0.4178(12) 0.4537(8) 1.0329(3) 0.111(4) Uani 1 1 d . . . . .
O39 O 0.2983(8) 0.4922(5) 0.9782(4) 0.106(4) Uani 1 1 d . . . . .
O40 O 0.4793(11) 0.3934(11) 0.9761(4) 0.179(9) Uani 1 1 d . . . . .
Cl2 Cl 0.9514(3) 0.54240(17) 0.91726(9) 0.0529(8) Uani 1 1 d . . . . .
O33 O 0.9828(12) 0.5437(7) 0.9556(3) 0.105(4) Uani 1 1 d . . . . .
O34 O 0.8340(8) 0.5651(7) 0.9145(3) 0.085(3) Uani 1 1 d . . . . .
O35 O 0.9800(7) 0.6064(5) 0.8951(3) 0.070(3) Uani 1 1 d . . . . .
O36 O 1.0159(8) 0.4530(5) 0.9020(3) 0.071(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6107(3) 0.58752(18) 0.50528(9) 0.0663(11) Uani 1 1 d . . . . .
O41 O 0.5235(12) 0.5613(10) 0.5239(4) 0.134(5) Uani 1 1 d . U . . .
O42 O 0.5978(10) 0.6683(5) 0.5183(4) 0.111(4) Uani 1 1 d . . . . .
O43 O 0.5846(9) 0.5988(8) 0.4659(3) 0.102(4) Uani 1 1 d . . . . .
O44 O 0.7076(10) 0.5127(6) 0.5133(3) 0.110(4) Uani 1 1 d . . . . .
O48 O 0.7993(17) 0.5832(13) 0.5749(6) 0.199(8) Uani 1 1 d . U . . .
Cl4 Cl 0.0943(3) 0.45637(17) 0.59418(10) 0.0591(10) Uani 1 1 d . . . . .
O57 O 0.0351(7) 0.5463(4) 0.6068(2) 0.065(3) Uani 1 1 d . . . . .
O58 O 0.0402(13) 0.4430(8) 0.5614(4) 0.131(5) Uani 1 1 d . . . . .
O59 O 0.0939(8) 0.3915(5) 0.6237(3) 0.095(4) Uani 1 1 d . . . . .
O60 O 0.2107(9) 0.4445(7) 0.5864(4) 0.112(5) Uani 1 1 d . . . . .
O45 O 0.4626(6) 0.8977(5) 0.5752(2) 0.049(2) Uani 1 1 d . . . . .
O46 O 0.4297(7) 0.8873(4) 0.6502(2) 0.054(2) Uani 1 1 d . . . . .
O47 O 0.7106(6) 0.7967(4) 0.6721(3) 0.059(2) Uani 1 1 d . . . . .
O49 O 0.7984(12) 0.7557(7) 0.8553(4) 0.132(5) Uani 1 1 d . U . . .
O50 O 0.6299(15) 0.8728(17) 0.9017(6) 0.110(11) Uani 0.51(2) 1 d . . P A 1
O50' O 0.6253(15) 0.7591(15) 0.9225(6) 0.096(11) Uani 0.49(2) 1 d . . P A 2
O52 O 0.2589(10) 0.3975(7) 0.9195(3) 0.109(4) Uani 1 1 d . . . . .
O53 O 0.4593(9) 0.2251(6) 0.9150(3) 0.092(3) Uani 1 1 d . . . . .
O54 O 0.6159(9) 0.1399(5) 0.8622(3) 0.094(4) Uani 1 1 d . . . . .
O55 O 0.2786(13) 0.2368(7) 0.8291(4) 0.138(5) Uani 1 1 d . U . . .
O61 O -0.1177(6) 0.8343(4) 0.69614(19) 0.0402(18) Uani 1 1 d . . . . .
O62 O 0.3178(6) 0.2498(5) 0.5674(2) 0.058(2) Uani 1 1 d . . . . .
O63 O 0.4292(7) 0.1950(5) 0.6350(3) 0.066(3) Uani 1 1 d . . . . .
O64 O 1.1545(7) 0.1326(5) 0.8065(2) 0.065(3) Uani 1 1 d . . . . .


_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
C02Q C02S 1.509(14) . ?
C02Q N00X 1.431(11) . ?
C02Q N01Q 1.466(10) . ?
C02R C03F 1.534(11) . ?
C02R N016 1.442(11) . ?
C02R N017 1.469(10) . ?
C02S N013 1.459(10) . ?
C02S N015 1.458(12) . ?
C02T C03G 1.570(14) . ?
C02T N00Y 1.453(10) . ?
C02T N01J 1.440(11) . ?
C02U N01H 1.363(12) . ?
C02U N70 1.344(12) . ?
C02U O24 1.234(10) . ?
C02X C03N 1.550(11) . ?
C02X N01K 1.452(12) . ?
C02X N011 1.442(10) . ?
C03A C031 1.527(13) . ?
C03A N01F 1.457(10) . ?
C03A N01H 1.459(12) . ?
C03B N01I 1.428(13) . ?
C03B N013 1.441(12) . ?
C03D N01K 1.362(11) . ?
C03D N029 1.386(11) . ?
C03D O25 1.196(11) . ?
C03F N01C 1.420(12) . ?
C03F N022 1.442(10) . ?
C03G N01E 1.424(10) . ?
C03G N01I 1.427(12) . ?
C03I N011 1.434(10) . ?
C03I N018 1.443(12) . ?
C03N N01N 1.453(10) . ?
C03N N029 1.428(12) . ?
C03P N00X 1.462(12) . ?
C03P N01C 1.437(10) . ?
C03Q N01F 1.443(12) . ?
C03Q N01P 1.449(13) . ?
C03R N01E 1.370(13) . ?
C03R N01J 1.394(12) . ?
C03R O32 1.207(10) . ?
C03S N01J 1.432(13) . ?
C03S N01N 1.451(10) . ?
C03U N017 1.369(11) . ?
C03U N022 1.387(11) . ?
C03U O22 1.225(10) . ?
C03X N01P 1.367(11) . ?
C03X N010 1.343(13) . ?
C03X O29 1.223(10) . ?
C03Z N01Z 1.383(12) . ?
C03Z N012 1.376(13) . ?
C03Z O23 1.208(10) . ?
C04B N01H 1.439(13) . ?
C04B N012 1.454(13) . ?
C04E N00Y 1.475(12) . ?
C04E N029 1.436(10) . ?
C04H N01N 1.389(11) . ?
C04H N011 1.366(10) . ?
C04H O31 1.221(10) . ?
C04K C035 1.543(15) . ?
C04K N01P 1.445(13) . ?
C04K N012 1.448(11) . ?
C04M N01F 1.378(12) . ?
C04M N018 1.372(12) . ?
C04M O30 1.208(9) . ?
C04R N00X 1.342(14) . ?
C04R N015 1.393(12) . ?
C04R O27 1.215(11) . ?
C05R N01Z 1.417(13) . ?
C05R N017 1.445(10) . ?
C030 N01C 1.362(11) . ?
C030 N016 1.373(11) . ?
C030 O28 1.212(10) . ?
C031 N018 1.481(10) . ?
C031 N70 1.449(11) . ?
C035 N01Z 1.436(11) . ?
C035 N010 1.459(11) . ?
C037 N01Q 1.376(13) . ?
C037 N013 1.359(12) . ?
C037 O21 1.209(10) . ?
C038 N01E 1.422(12) . ?
C038 N015 1.447(13) . ?
C039 N00Y 1.330(12) . ?
C039 N01I 1.400(11) . ?
C039 O26 1.228(10) . ?
C044 N01K 1.443(10) . ?
C044 N70 1.463(12) . ?
C046 N01Q 1.447(12) . ?
C046 N022 1.437(11) . ?
C055 N010 1.463(12) . ?
C055 N016 1.453(10) . ?
C02V C03C 1.552(12) . ?
C02V N01V 1.387(12) . ?
C02V N025 1.480(13) . ?
C03C N00V 1.443(12) . ?
C03C N02B 1.415(14) . ?
C03E N00V 1.398(11) . ?
C03E N01V 1.376(11) . ?
C03E O10 1.213(11) . ?
C03J N00S 1.331(13) . ?
C03J N01Y 1.358(12) . ?
C03J O14 1.246(12) . ?
C03M N00S 1.452(11) . ?
C03M N02B 1.449(12) . ?
C03O C047 1.559(12) . ?
C03O N01A 1.419(13) . ?
C03O N01S 1.459(14) . ?
C04C C04F 1.546(12) . ?
C04C N01M 1.414(14) . ?
C04C N01Y 1.429(14) . ?
C04F N00S 1.436(12) . ?
C04F N026 1.458(14) . ?
C04J N02A 1.461(11) . ?
C04J N025 1.442(11) . ?
C04O N01M 1.460(11) . ?
C04O N01S 1.433(12) 2_757 ?
C04Y N02B 1.361(13) . ?
C04Y N025 1.363(14) . ?
C04Y O13 1.217(13) . ?
C05L N01A 1.444(11) . ?
C05L N01Y 1.471(12) 2_757 ?
C033 N01M 1.392(13) . ?
C033 N026 1.376(12) . ?
C033 O11 1.205(13) . ?
C036 N01A 1.351(12) . ?
C036 N76 1.356(12) . ?
C036 O9 1.224(12) . ?
C041 N00V 1.468(11) . ?
C041 N026 1.437(12) . ?
C047 N02A 1.450(14) . ?
C047 N76 1.409(13) . ?
C048 N01S 1.363(13) . ?
C048 N02A 1.367(14) . ?
C048 O12 1.180(13) . ?
C059 N01V 1.464(11) . ?
C059 N76 1.469(11) . ?
N01S C04O 1.433(12) 2_757 ?
N01Y C05L 1.471(12) 2_757 ?
C02Y N01X 1.354(13) . ?
C02Y N020 1.362(12) . ?
C02Y O16 1.214(12) . ?
C03K N01U 1.469(10) . ?
C03K N74 1.458(12) . ?
C03L N01U 1.378(13) . ?
C03L N023 1.352(11) . ?
C03L O20 1.199(12) . ?
C03T C05F 1.560(11) . ?
C03T N71 1.429(15) . ?
C03T N72 1.447(15) . ?
C03Y N023 1.453(11) . ?
C03Y N72 1.460(11) 2_756 ?
C04A C05E 1.552(12) . ?
C04A N01X 1.441(14) . ?
C04A N74 1.447(14) . ?
C04G N01G 1.436(11) . ?
C04G N02C 1.443(12) . ?
C05D N01X 1.468(11) . ?
C05D N019 1.450(11) . ?
C05E N01G 1.431(13) . ?
C05E N020 1.467(15) . ?
C05F N02C 1.449(14) . ?
C05F N73 1.440(12) . ?
C05O N01G 1.381(13) . ?
C05O N74 1.395(13) . ?
C05O O19 1.196(13) . ?
C05Q N02C 1.375(13) . ?
C05Q N71 1.374(14) . ?
C05Q O18 1.200(14) . ?
C05X N71 1.467(11) . ?
C05X N75 1.465(10) 2_756 ?
C05Y C049 1.579(11) . ?
C05Y N01U 1.457(14) . ?
C05Y N019 1.415(13) . ?
C032 N72 1.408(12) . ?
C032 N73 1.399(12) . ?
C032 O15 1.161(11) . ?
C045 N019 1.351(12) . ?
C045 N75 1.355(13) . ?
C045 O17 1.230(13) . ?
C049 N023 1.449(13) . ?
C049 N75 1.413(13) . ?
C050 N020 1.451(12) . ?
C050 N73 1.475(11) . ?
N72 C03Y 1.460(11) 2_756 ?
N75 C05X 1.465(10) 2_756 ?
C02Z C04P 1.376(12) . ?
C02Z C04S 1.356(14) . ?
C02Z C04W 1.526(14) . ?
C04P C05B 1.352(15) . ?
C04S C05C 1.364(15) . ?
C04V C042 1.496(14) . ?
C04V C056 1.507(13) . ?
C04W O3 1.187(10) . ?
C04W O4 1.313(11) . ?
C05B N2 1.322(14) . ?
C05C N2 1.346(11) . ?
C042 N2 1.498(12) . ?
C056 C056 1.57(2) 2_757 ?
C03H C04U 1.499(12) . ?
C03H C05N 1.515(14) . ?
C04I C05H 1.377(12) . ?
C04I C040 1.502(15) . ?
C04I C053 1.389(14) . ?
C04Q C05H 1.361(15) . ?
C04Q N3 1.335(13) . ?
C04T C053 1.354(14) . ?
C04T N3 1.341(11) . ?
C04U N4 1.516(13) . ?
C05G C05P 1.359(15) . ?
C05G C051 1.382(15) . ?
C05I C05P 1.526(15) . ?
C05I O7 1.287(13) . ?
C05I O8 1.211(12) . ?
C05J C05V 1.499(13) . ?
C05J C052 1.519(14) . ?
C05N C052 1.502(13) . ?
C05P C060 1.370(12) . ?
C05V N3 1.478(12) . ?
C040 O5 1.202(10) . ?
C040 O6 1.324(11) . ?
C051 N4 1.338(11) . ?
C058 C060 1.393(15) . ?
C058 N4 1.320(13) . ?
C03V C04D 1.471(15) . ?
C03V O1 1.305(12) . ?
C03V O2 1.231(12) . ?
C04D C04L 1.364(14) . ?
C04D C05S 1.385(13) . ?
C04L C05W 1.369(16) . ?
C04N C05A 1.478(15) . ?
C04N C05M 1.539(14) . ?
C05A N1 1.524(13) . ?
C05M C05M 1.53(2) 2_756 ?
C05S C054 1.397(16) . ?
C05W N1 1.349(12) . ?
C054 N1 1.307(13) . ?
Cl1 O37 1.358(14) . ?
Cl1 O38 1.557(12) . ?
Cl1 O39 1.398(11) . ?
Cl1 O40 1.306(11) . ?
Cl2 O33 1.434(11) . ?
Cl2 O34 1.394(10) . ?
Cl2 O35 1.402(8) . ?
Cl2 O36 1.472(8) . ?
Cl3 O41 1.459(11) . ?
Cl3 O42 1.345(10) . ?
Cl3 O43 1.433(11) . ?
Cl3 O44 1.360(9) . ?
Cl4 O57 1.432(7) . ?
Cl4 O58 1.437(15) . ?
Cl4 O59 1.429(8) . ?
Cl4 O60 1.436(10) . ?

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
N00X C02Q C02S 104.5(8) . . ?
N00X C02Q N01Q 115.1(6) . . ?
N01Q C02Q C02S 104.1(7) . . ?
N016 C02R C03F 102.0(6) . . ?
N016 C02R N017 114.5(7) . . ?
N017 C02R C03F 102.9(6) . . ?
N013 C02S C02Q 103.8(7) . . ?
N015 C02S C02Q 104.4(7) . . ?
N015 C02S N013 114.8(8) . . ?
N00Y C02T C03G 101.9(8) . . ?
N01J C02T C03G 102.4(7) . . ?
N01J C02T N00Y 114.9(6) . . ?
N70 C02U N01H 109.3(7) . . ?
O24 C02U N01H 125.1(10) . . ?
O24 C02U N70 125.5(9) . . ?
N01K C02X C03N 103.0(7) . . ?
N011 C02X C03N 103.7(6) . . ?
N011 C02X N01K 114.6(8) . . ?
N01F C03A C031 104.8(7) . . ?
N01F C03A N01H 113.8(8) . . ?
N01H C03A C031 104.2(6) . . ?
N01I C03B N013 114.5(7) . . ?
N01K C03D N029 107.6(8) . . ?
O25 C03D N01K 125.8(8) . . ?
O25 C03D N029 126.6(8) . . ?
N01C C03F C02R 105.3(7) . . ?
N01C C03F N022 115.7(8) . . ?
N022 C03F C02R 104.6(6) . . ?
N01E C03G C02T 104.1(7) . . ?
N01E C03G N01I 116.2(8) . . ?
N01I C03G C02T 104.4(6) . . ?
N011 C03I N018 114.4(8) . . ?
N01N C03N C02X 103.1(6) . . ?
N029 C03N C02X 103.5(7) . . ?
N029 C03N N01N 115.8(8) . . ?
N01C C03P N00X 112.1(7) . . ?
N01F C03Q N01P 113.3(7) . . ?
N01E C03R N01J 107.6(7) . . ?
O32 C03R N01E 127.6(9) . . ?
O32 C03R N01J 124.7(10) . . ?
N01J C03S N01N 114.7(8) . . ?
N017 C03U N022 108.4(7) . . ?
O22 C03U N017 126.9(8) . . ?
O22 C03U N022 124.6(7) . . ?
N010 C03X N01P 108.1(7) . . ?
O29 C03X N01P 124.1(10) . . ?
O29 C03X N010 127.8(8) . . ?
N012 C03Z N01Z 107.7(7) . . ?
O23 C03Z N01Z 125.4(10) . . ?
O23 C03Z N012 126.9(9) . . ?
N01H C04B N012 112.4(7) . . ?
N029 C04E N00Y 111.8(7) . . ?
N011 C04H N01N 107.7(7) . . ?
O31 C04H N01N 126.1(7) . . ?
O31 C04H N011 126.2(7) . . ?
N01P C04K C035 103.3(7) . . ?
N01P C04K N012 114.3(8) . . ?
N012 C04K C035 103.4(7) . . ?
N018 C04M N01F 108.5(7) . . ?
O30 C04M N01F 126.0(9) . . ?
O30 C04M N018 125.3(9) . . ?
N00X C04R N015 109.2(8) . . ?
O27 C04R N00X 126.3(9) . . ?
O27 C04R N015 124.5(11) . . ?
N01Z C05R N017 115.6(8) . . ?
N01C C030 N016 108.0(7) . . ?
O28 C030 N01C 126.3(8) . . ?
O28 C030 N016 125.7(8) . . ?
N018 C031 C03A 102.9(6) . . ?
N70 C031 C03A 102.8(8) . . ?
N70 C031 N018 115.4(6) . . ?
N01Z C035 C04K 104.1(7) . . ?
N01Z C035 N010 116.0(7) . . ?
N010 C035 C04K 102.5(8) . . ?
N013 C037 N01Q 108.1(7) . . ?
O21 C037 N01Q 126.3(9) . . ?
O21 C037 N013 125.6(9) . . ?
N01E C038 N015 112.5(6) . . ?
N00Y C039 N01I 109.3(7) . . ?
O26 C039 N00Y 126.3(8) . . ?
O26 C039 N01I 124.4(9) . . ?
N01K C044 N70 112.9(6) . . ?
N022 C046 N01Q 113.1(8) . . ?
N016 C055 N010 113.1(7) . . ?
C02Q N00X C03P 125.9(9) . . ?
C04R N00X C02Q 112.0(7) . . ?
C04R N00X C03P 121.1(7) . . ?
C02T N00Y C04E 123.5(9) . . ?
C039 N00Y C02T 113.1(8) . . ?
C039 N00Y C04E 120.8(7) . . ?
C03F N01C C03P 123.0(8) . . ?
C030 N01C C03F 111.2(7) . . ?
C030 N01C C03P 121.4(7) . . ?
C03R N01E C03G 113.0(7) . . ?
C03R N01E C038 122.4(7) . . ?
C038 N01E C03G 124.5(7) . . ?
C03Q N01F C03A 126.7(7) . . ?
C04M N01F C03A 111.7(8) . . ?
C04M N01F C03Q 121.6(7) . . ?
C02U N01H C03A 110.3(8) . . ?
C02U N01H C04B 122.4(7) . . ?
C04B N01H C03A 124.0(7) . . ?
C03G N01I C03B 122.7(7) . . ?
C039 N01I C03B 122.7(7) . . ?
C039 N01I C03G 110.5(8) . . ?
C03R N01J C02T 112.7(8) . . ?
C03R N01J C03S 123.2(7) . . ?
C03S N01J C02T 124.2(7) . . ?
C03D N01K C02X 112.2(7) . . ?
C03D N01K C044 121.9(7) . . ?
C044 N01K C02X 121.2(7) . . ?
C03S N01N C03N 121.6(7) . . ?
C04H N01N C03N 111.4(6) . . ?
C04H N01N C03S 121.2(6) . . ?
C03X N01P C03Q 122.6(7) . . ?
C03X N01P C04K 112.2(9) . . ?
C04K N01P C03Q 121.2(7) . . ?
C037 N01Q C02Q 111.4(7) . . ?
C037 N01Q C046 122.1(7) . . ?
C046 N01Q C02Q 126.2(8) . . ?
C03Z N01Z C05R 122.7(7) . . ?
C03Z N01Z C035 112.4(8) . . ?
C05R N01Z C035 125.0(8) . . ?
C03X N010 C035 112.8(7) . . ?
C03X N010 C055 121.3(7) . . ?
C035 N010 C055 121.8(9) . . ?
C03I N011 C02X 123.2(7) . . ?
C04H N011 C02X 112.7(6) . . ?
C04H N011 C03I 122.7(7) . . ?
C03Z N012 C04B 123.4(7) . . ?
C03Z N012 C04K 112.4(8) . . ?
C04K N012 C04B 123.9(8) . . ?
C03B N013 C02S 124.5(7) . . ?
C037 N013 C02S 112.5(8) . . ?
C037 N013 C03B 122.9(7) . . ?
C04R N015 C02S 109.2(9) . . ?
C04R N015 C038 123.3(7) . . ?
C038 N015 C02S 124.9(7) . . ?
C02R N016 C055 123.9(7) . . ?
C030 N016 C02R 112.4(7) . . ?
C030 N016 C055 123.6(8) . . ?
C03U N017 C02R 111.2(6) . . ?
C03U N017 C05R 121.0(6) . . ?
C05R N017 C02R 121.8(7) . . ?
C03I N018 C031 124.8(7) . . ?
C04M N018 C03I 122.7(7) . . ?
C04M N018 C031 112.0(7) . . ?
C03U N022 C03F 111.4(6) . . ?
C03U N022 C046 123.7(7) . . ?
C046 N022 C03F 124.2(7) . . ?
C03D N029 C03N 112.7(7) . . ?
C03D N029 C04E 122.7(8) . . ?
C03N N029 C04E 124.6(7) . . ?
C02U N70 C031 112.5(7) . . ?
C02U N70 C044 123.4(7) . . ?
C031 N70 C044 123.3(9) . . ?
N01V C02V C03C 105.6(7) . . ?
N01V C02V N025 113.5(7) . . ?
N025 C02V C03C 101.2(8) . . ?
N00V C03C C02V 102.0(7) . . ?
N02B C03C C02V 105.0(8) . . ?
N02B C03C N00V 113.4(7) . . ?
N01V C03E N00V 106.8(8) . . ?
O10 C03E N00V 126.3(8) . . ?
O10 C03E N01V 126.8(8) . . ?
N00S C03J N01Y 110.8(10) . . ?
O14 C03J N00S 125.0(8) . . ?
O14 C03J N01Y 124.2(10) . . ?
N02B C03M N00S 114.6(7) . . ?
N01A C03O C047 102.5(8) . . ?
N01A C03O N01S 115.6(7) . . ?
N01S C03O C047 103.2(7) . . ?
N01M C04C C04F 104.6(8) . . ?
N01M C04C N01Y 115.4(7) . . ?
N01Y C04C C04F 103.2(8) . . ?
N00S C04F C04C 103.7(8) . . ?
N00S C04F N026 116.4(7) . . ?
N026 C04F C04C 102.2(8) . . ?
N025 C04J N02A 112.9(7) . . ?
N01S C04O N01M 113.6(8) 2_757 . ?
N02B C04Y N025 108.3(11) . . ?
O13 C04Y N02B 126.5(10) . . ?
O13 C04Y N025 125.2(9) . . ?
N01A C05L N01Y 112.5(8) . 2_757 ?
N026 C033 N01M 106.2(10) . . ?
O11 C033 N01M 127.3(8) . . ?
O11 C033 N026 126.4(10) . . ?
N01A C036 N76 108.0(10) . . ?
O9 C036 N01A 125.9(8) . . ?
O9 C036 N76 126.1(9) . . ?
N026 C041 N00V 113.3(8) . . ?
N02A C047 C03O 103.1(8) . . ?
N76 C047 C03O 103.2(7) . . ?
N76 C047 N02A 116.2(7) . . ?
N01S C048 N02A 108.9(11) . . ?
O12 C048 N01S 126.0(10) . . ?
O12 C048 N02A 125.0(10) . . ?
N01V C059 N76 111.6(8) . . ?
C03J N00S C03M 121.2(9) . . ?
C03J N00S C04F 110.2(7) . . ?
C04F N00S C03M 122.4(8) . . ?
C03C N00V C041 123.7(6) . . ?
C03E N00V C03C 111.4(6) . . ?
C03E N00V C041 117.2(8) . . ?
C03O N01A C05L 124.3(8) . . ?
C036 N01A C03O 113.1(7) . . ?
C036 N01A C05L 122.5(9) . . ?
C04C N01M C04O 124.5(9) . . ?
C033 N01M C04C 113.4(7) . . ?
C033 N01M C04O 121.4(9) . . ?
C04O N01S C03O 123.7(8) 2_757 . ?
C048 N01S C03O 111.5(8) . . ?
C048 N01S C04O 121.5(10) . 2_757 ?
C02V N01V C059 126.2(7) . . ?
C03E N01V C02V 112.6(7) . . ?
C03E N01V C059 120.4(8) . . ?
C03J N01Y C04C 110.4(8) . . ?
C03J N01Y C05L 122.8(10) . 2_757 ?
C04C N01Y C05L 123.7(8) . 2_757 ?
C047 N02A C04J 125.2(8) . . ?
C048 N02A C04J 122.4(10) . . ?
C048 N02A C047 112.1(8) . . ?
C03C N02B C03M 124.2(8) . . ?
C04Y N02B C03C 113.0(9) . . ?
C04Y N02B C03M 122.6(11) . . ?
C04J N025 C02V 123.6(8) . . ?
C04Y N025 C02V 112.2(8) . . ?
C04Y N025 C04J 122.6(10) . . ?
C033 N026 C04F 113.4(8) . . ?
C033 N026 C041 123.0(9) . . ?
C041 N026 C04F 123.5(7) . . ?
C036 N76 C047 112.9(8) . . ?
C036 N76 C059 122.6(9) . . ?
C047 N76 C059 123.3(7) . . ?
N01X C02Y N020 108.5(10) . . ?
O16 C02Y N01X 125.7(8) . . ?
O16 C02Y N020 125.8(10) . . ?
N74 C03K N01U 111.9(8) . . ?
N023 C03L N01U 107.9(9) . . ?
O20 C03L N01U 124.9(8) . . ?
O20 C03L N023 127.3(9) . . ?
N71 C03T C05F 104.1(9) . . ?
N71 C03T N72 114.2(7) . . ?
N72 C03T C05F 102.4(8) . . ?
N023 C03Y N72 113.7(8) . 2_756 ?
N01X C04A C05E 103.1(8) . . ?
N01X C04A N74 114.4(7) . . ?
N74 C04A C05E 101.7(8) . . ?
N01G C04G N02C 113.9(7) . . ?
N019 C05D N01X 113.0(7) . . ?
N01G C05E C04A 105.8(8) . . ?
N01G C05E N020 115.8(7) . . ?
N020 C05E C04A 102.6(8) . . ?
N02C C05F C03T 101.9(8) . . ?
N73 C05F C03T 103.6(7) . . ?
N73 C05F N02C 113.6(7) . . ?
N01G C05O N74 107.3(11) . . ?
O19 C05O N01G 125.2(9) . . ?
O19 C05O N74 127.3(10) . . ?
N71 C05Q N02C 107.0(11) . . ?
O18 C05Q N02C 126.5(10) . . ?
O18 C05Q N71 126.3(9) . . ?
N75 C05X N71 111.9(7) 2_756 . ?
N01U C05Y C049 101.6(8) . . ?
N019 C05Y C049 103.2(7) . . ?
N019 C05Y N01U 116.4(7) . . ?
N73 C032 N72 104.4(8) . . ?
O15 C032 N72 128.1(8) . . ?
O15 C032 N73 127.4(8) . . ?
N019 C045 N75 109.2(10) . . ?
O17 C045 N019 125.5(10) . . ?
O17 C045 N75 125.3(8) . . ?
N023 C049 C05Y 103.1(7) . . ?
N75 C049 C05Y 102.2(8) . . ?
N75 C049 N023 115.2(7) . . ?
N020 C050 N73 113.5(8) . . ?
C05E N01G C04G 122.6(8) . . ?
C05O N01G C04G 120.5(9) . . ?
C05O N01G C05E 110.8(8) . . ?
C03L N01U C03K 122.4(9) . . ?
C03L N01U C05Y 113.4(7) . . ?
C05Y N01U C03K 124.1(8) . . ?
C02Y N01X C04A 113.1(7) . . ?
C02Y N01X C05D 124.1(9) . . ?
C04A N01X C05D 121.1(8) . . ?
C04G N02C C05F 123.3(8) . . ?
C05Q N02C C04G 123.2(10) . . ?
C05Q N02C C05F 113.4(8) . . ?
C05Y N019 C05D 121.5(7) . . ?
C045 N019 C05D 122.2(9) . . ?
C045 N019 C05Y 111.1(8) . . ?
C02Y N020 C05E 112.1(8) . . ?
C02Y N020 C050 123.5(9) . . ?
C050 N020 C05E 124.4(7) . . ?
C03L N023 C03Y 120.7(9) . . ?
C03L N023 C049 113.3(7) . . ?
C049 N023 C03Y 123.3(7) . . ?
C03T N71 C05X 123.4(8) . . ?
C05Q N71 C03T 112.6(8) . . ?
C05Q N71 C05X 120.0(10) . . ?
C03T N72 C03Y 124.3(8) . 2_756 ?
C032 N72 C03T 114.5(7) . . ?
C032 N72 C03Y 121.2(9) . 2_756 ?
C05F N73 C050 123.2(6) . . ?
C032 N73 C05F 113.9(7) . . ?
C032 N73 C050 117.1(8) . . ?
C04A N74 C03K 124.6(7) . . ?
C05O N74 C03K 119.8(10) . . ?
C05O N74 C04A 112.7(8) . . ?
C045 N75 C05X 122.0(9) . 2_756 ?
C045 N75 C049 112.4(7) . . ?
C049 N75 C05X 125.6(8) . 2_756 ?
C04P C02Z C04W 120.3(9) . . ?
C04S C02Z C04P 119.1(10) . . ?
C04S C02Z C04W 120.5(8) . . ?
C05B C04P C02Z 119.0(10) . . ?
C02Z C04S C05C 120.2(9) . . ?
C042 C04V C056 110.5(7) . . ?
O3 C04W C02Z 121.3(8) . . ?
O3 C04W O4 125.9(9) . . ?
O4 C04W C02Z 112.8(7) . . ?
N2 C05B C04P 121.5(9) . . ?
N2 C05C C04S 119.6(9) . . ?
C04V C042 N2 113.1(7) . . ?
C04V C056 C056 114.1(8) . 2_757 ?
C05B N2 C05C 120.5(9) . . ?
C05B N2 C042 119.7(8) . . ?
C05C N2 C042 119.8(8) . . ?
C04U C03H C05N 113.6(9) . . ?
C05H C04I C040 123.3(9) . . ?
C05H C04I C053 119.1(10) . . ?
C053 C04I C040 117.6(8) . . ?
N3 C04Q C05H 120.2(8) . . ?
N3 C04T C053 121.5(10) . . ?
C03H C04U N4 111.9(9) . . ?
C05P C05G C051 120.8(9) . . ?
C04Q C05H C04I 119.9(10) . . ?
O7 C05I C05P 112.9(9) . . ?
O8 C05I C05P 120.5(10) . . ?
O8 C05I O7 126.6(10) . . ?
C05V C05J C052 112.6(9) . . ?
C052 C05N C03H 113.4(9) . . ?
C05G C05P C05I 118.3(8) . . ?
C05G C05P C060 120.2(10) . . ?
C060 C05P C05I 121.6(10) . . ?
N3 C05V C05J 113.7(9) . . ?
O5 C040 C04I 122.3(8) . . ?
O5 C040 O6 124.9(9) . . ?
O6 C040 C04I 112.7(8) . . ?
N4 C051 C05G 117.7(10) . . ?
C05N C052 C05J 114.8(9) . . ?
C04T C053 C04I 118.5(8) . . ?
N4 C058 C060 120.4(8) . . ?
C05P C060 C058 117.8(10) . . ?
C04Q N3 C04T 120.7(9) . . ?
C04Q N3 C05V 119.6(7) . . ?
C04T N3 C05V 119.6(9) . . ?
C051 N4 C04U 117.2(9) . . ?
C058 N4 C04U 119.7(7) . . ?
C058 N4 C051 123.1(9) . . ?
O1 C03V C04D 114.1(9) . . ?
O2 C03V C04D 121.9(10) . . ?
O2 C03V O1 123.9(11) . . ?
C04L C04D C03V 121.3(9) . . ?
C04L C04D C05S 120.5(11) . . ?
C05S C04D C03V 118.1(10) . . ?
C04D C04L C05W 119.1(9) . . ?
C05A C04N C05M 110.5(7) . . ?
C04N C05A N1 112.7(7) . . ?
C05M C05M C04N 114.1(8) 2_756 . ?
C04D C05S C054 117.6(10) . . ?
N1 C05W C04L 120.0(10) . . ?
N1 C054 C05S 120.7(9) . . ?
C05W N1 C05A 119.3(9) . . ?
C054 N1 C05A 118.7(8) . . ?
C054 N1 C05W 122.0(10) . . ?
O37 Cl1 O38 103.6(10) . . ?
O37 Cl1 O39 120.0(10) . . ?
O39 Cl1 O38 108.1(7) . . ?
O40 Cl1 O37 107.9(11) . . ?
O40 Cl1 O38 105.4(10) . . ?
O40 Cl1 O39 110.7(8) . . ?
O33 Cl2 O36 111.2(6) . . ?
O34 Cl2 O33 110.4(7) . . ?
O34 Cl2 O35 108.8(6) . . ?
O34 Cl2 O36 110.7(6) . . ?
O35 Cl2 O33 109.1(6) . . ?
O35 Cl2 O36 106.6(5) . . ?
O42 Cl3 O41 106.3(7) . . ?
O42 Cl3 O43 109.7(8) . . ?
O42 Cl3 O44 120.0(8) . . ?
O43 Cl3 O41 106.3(8) . . ?
O44 Cl3 O41 101.7(9) . . ?
O44 Cl3 O43 111.6(7) . . ?
O57 Cl4 O58 110.9(7) . . ?
O57 Cl4 O60 108.1(6) . . ?
O59 Cl4 O57 108.9(5) . . ?
O59 Cl4 O58 109.4(8) . . ?
O59 Cl4 O60 108.6(7) . . ?
O60 Cl4 O58 111.0(8) . . ?

_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_H2L_ClO4_1
_database_code_depnum_ccdc_archive 'CCDC 1845096'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(Cl O4), C36 H36 N24 O12, 6(H2 O), C18 H22 N2 O4'
_chemical_formula_sum            'C54 H70 Cl2 N26 O30'
_chemical_formula_weight         1634.26
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.1092(6)
_cell_length_b                   12.2000(7)
_cell_length_c                   12.8040(7)
_cell_angle_alpha                106.917(4)
_cell_angle_beta                 112.567(4)
_cell_angle_gamma                92.559(4)
_cell_volume                     1644.78(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.705
_cell_measurement_theta_min      3.966
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0722 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.9198. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18355
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.588
_diffrn_reflns_theta_min         3.848
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3369
_reflns_number_total             5995
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.018
_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)+(0.0589P)²+0.9348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1600
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O14(H14C,H14D), O15(H15A,H15B), O13(H13A,H13B)
3.b Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C17(H17), C20(H20), C16(H16), C25(H25)
3.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C12(H12A,H12B), C9(H9A,H9B), C27(H27A,H27B), C19(H19A,H19B),
 C7(H7A,H7B), C14(H14A,H14B), C8(H8A,H8B), C10(H10A,H10B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.34180(11) 0.67506(12) 0.00213(11) 0.0401(3) Uani 1 1 d . . . . .
O7 O 1.0950(3) 0.6237(3) 0.4874(3) 0.0281(8) Uani 1 1 d . . . . .
O6 O 1.3089(3) 0.8435(3) 0.7419(3) 0.0287(8) Uani 1 1 d . . . . .
O3 O 0.5946(3) 0.9240(3) 0.3053(3) 0.0258(7) Uani 1 1 d . . . . .
O8 O 0.9800(3) 0.6691(3) 0.1827(3) 0.0329(8) Uani 1 1 d . . . . .
O4 O 0.6933(3) 0.8734(3) 0.5946(3) 0.0298(8) Uani 1 1 d . . . . .
O5 O 0.9140(3) 1.0823(3) 0.8548(3) 0.0327(8) Uani 1 1 d . . . . .
O14 O 1.4781(3) 0.2500(3) 0.2049(3) 0.0429(9) Uani 1 1 d . . . . .
H14C H 1.5527 0.2479 0.2136 0.064 Uiso 1 1 d G . . . .
H14D H 1.4623 0.1986 0.2345 0.064 Uiso 1 1 d G . . . .
N4 N 0.7274(3) 0.7150(3) 0.4673(3) 0.0235(9) Uani 1 1 d . . . . .
N11 N 0.8885(3) 0.6236(3) 0.4246(3) 0.0226(8) Uani 1 1 d . . . . .
N2 N 0.6513(3) 0.8432(3) 0.1507(3) 0.0232(8) Uani 1 1 d . . . . .
N9 N 1.1492(3) 0.8228(3) 0.7937(3) 0.0234(9) Uani 1 1 d . . . . .
N6 N 0.9963(3) 0.9147(3) 0.8499(3) 0.0248(9) Uani 1 1 d . . . . .
N10 N 1.0034(3) 0.6706(3) 0.6190(3) 0.0234(9) Uani 1 1 d . . . . .
N8 N 1.2821(3) 0.9884(3) 0.8868(3) 0.0240(9) Uani 1 1 d . . . . .
N1 N 1.2557(3) 0.7955(3) 0.3995(3) 0.0248(9) Uani 1 1 d . . . . .
N5 N 0.8501(3) 0.7749(3) 0.6613(3) 0.0243(9) Uani 1 1 d . . . . .
O15 O 1.4151(4) 0.0650(3) 0.2494(3) 0.0472(10) Uani 1 1 d . . . . .
H15A H 1.4073 0.0798 0.3167 0.071 Uiso 1 1 d G . . . .
H15B H 1.4621 0.0130 0.2508 0.071 Uiso 1 1 d G . . . .
N12 N 0.8153(3) 0.6487(3) 0.2298(3) 0.0246(9) Uani 1 1 d . . . . .
N3 N 0.6635(3) 0.7489(3) 0.2779(3) 0.0225(8) Uani 1 1 d . . . . .
N7 N 1.1210(3) 1.0849(3) 0.9266(3) 0.0261(9) Uani 1 1 d . . . . .
O1 O 1.4133(4) 0.4467(4) 0.2476(4) 0.0505(11) Uani 1 1 d . . . . .
N13 N 0.8058(3) 0.7432(3) 0.1030(3) 0.0265(9) Uani 1 1 d . . . . .
O2 O 1.3730(4) 0.4114(3) 0.3915(4) 0.0577(12) Uani 1 1 d . . . . .
O9 O 0.2195(3) 0.6219(4) -0.0331(3) 0.0599(12) Uani 1 1 d . . . . .
O13 O -0.0443(4) 0.5684(4) -0.1300(4) 0.0617(12) Uani 1 1 d . . . . .
H13A H 0.0026 0.5976 -0.0537 0.093 Uiso 1 1 d G . . . .
H13B H -0.0378 0.4959 -0.1568 0.093 Uiso 1 1 d G . . . .
C15 C 1.2515(4) 0.8808(4) 0.8010(4) 0.0233(10) Uani 1 1 d . . . . .
O12 O 0.3685(4) 0.6546(4) -0.1006(4) 0.0687(13) Uani 1 1 d . . . . .
C26 C 0.6323(4) 0.8468(4) 0.2498(4) 0.0220(10) Uani 1 1 d . . . . .
C11 C 0.8785(4) 0.6858(4) 0.1732(4) 0.0260(11) Uani 1 1 d . . . . .
C13 C 1.0056(4) 0.6388(4) 0.5083(4) 0.0230(10) Uani 1 1 d . . . . .
C18 C 1.0007(4) 1.0325(4) 0.8739(4) 0.0241(10) Uani 1 1 d . . . . .
C21 C 0.8009(4) 0.6255(4) 0.4768(4) 0.0229(10) Uani 1 1 d . . . . .
H21 H 0.7498 0.5470 0.4474 0.027 Uiso 1 1 calc R . . . .
C24 C 0.6914(4) 0.6682(4) 0.1872(4) 0.0218(10) Uani 1 1 d . . . . .
H24 H 0.6321 0.5933 0.1466 0.026 Uiso 1 1 calc R . . . .
C17 C 1.1156(4) 0.8834(4) 0.8900(4) 0.0228(10) Uani 1 1 d . . . . .
H17 H 1.1268 0.8405 0.9480 0.027 Uiso 1 1 calc R . . . .
C23 C 0.6265(4) 0.7122(4) 0.3592(4) 0.0251(10) Uani 1 1 d . . . . .
H23A H 0.5722 0.7635 0.3811 0.030 Uiso 1 1 calc R . . . .
H23B H 0.5796 0.6319 0.3173 0.030 Uiso 1 1 calc R . . . .
C20 C 0.8829(4) 0.6642(4) 0.6138(4) 0.0236(10) Uani 1 1 d . . . . .
H20 H 0.8663 0.6065 0.6499 0.028 Uiso 1 1 calc R . . . .
C16 C 1.2038(4) 1.0027(4) 0.9494(4) 0.0250(10) Uani 1 1 d . . . . .
H16 H 1.2512 1.0193 1.0374 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6844(4) 0.7341(4) 0.0984(4) 0.0240(10) Uani 1 1 d . . . . .
H25 H 0.6220 0.6904 0.0156 0.029 Uiso 1 1 calc R . . . .
C22 C 0.7509(4) 0.7959(4) 0.5765(4) 0.0250(10) Uani 1 1 d . . . . .
C4 C 1.2432(4) 0.7373(4) 0.2876(4) 0.0329(12) Uani 1 1 d . . . . .
H4 H 1.2054 0.7678 0.2247 0.039 Uiso 1 1 calc R . . . .
C12 C 0.8555(4) 0.5711(4) 0.2968(4) 0.0276(11) Uani 1 1 d . . . . .
H12A H 0.9266 0.5425 0.2853 0.033 Uiso 1 1 calc R . . . .
H12B H 0.7899 0.5029 0.2640 0.033 Uiso 1 1 calc R . . . .
C2 C 1.3378(4) 0.5887(4) 0.3563(4) 0.0296(11) Uani 1 1 d . . . . .
C9 C 1.0495(4) 1.0027(4) 0.4780(4) 0.0297(11) Uani 1 1 d . . . . .
H9A H 1.0151 1.0156 0.3997 0.036 Uiso 1 1 calc R . . . .
H9B H 1.1142 1.0703 0.5353 0.036 Uiso 1 1 calc R . . . .
C27 C 0.6167(4) 0.9261(4) 0.0887(4) 0.0262(11) Uani 1 1 d . . . . .
H27A H 0.5567 0.9669 0.1123 0.031 Uiso 1 1 calc R . . . .
H27B H 0.5766 0.8836 0.0012 0.031 Uiso 1 1 calc R . . . .
C19 C 0.8854(4) 0.8322(4) 0.7892(4) 0.0255(10) Uani 1 1 d . . . . .
H19A H 0.8193 0.8726 0.7997 0.031 Uiso 1 1 calc R . . . .
H19B H 0.8932 0.7719 0.8279 0.031 Uiso 1 1 calc R . . . .
C7 C 1.2062(4) 0.9046(4) 0.4237(4) 0.0283(11) Uani 1 1 d . . . . .
H7A H 1.1749 0.9258 0.3499 0.034 Uiso 1 1 calc R . . . .
H7B H 1.2726 0.9681 0.4866 0.034 Uiso 1 1 calc R . . . .
C5 C 1.3114(4) 0.7556(4) 0.4896(4) 0.0332(12) Uani 1 1 d . . . . .
H5 H 1.3226 0.7998 0.5686 0.040 Uiso 1 1 calc R . . . .
C6 C 1.3523(4) 0.6525(4) 0.4701(4) 0.0339(12) Uani 1 1 d . . . . .
H6 H 1.3908 0.6248 0.5350 0.041 Uiso 1 1 calc R . . . .
O11 O 0.4238(4) 0.6318(5) 0.0845(4) 0.0925(18) Uani 1 1 d . . . . .
C14 C 1.1110(4) 0.6990(4) 0.7282(4) 0.0283(11) Uani 1 1 d . . . . .
H14A H 1.1778 0.6682 0.7092 0.034 Uiso 1 1 calc R . . . .
H14B H 1.0962 0.6597 0.7805 0.034 Uiso 1 1 calc R . . . .
C3 C 1.2851(4) 0.6336(4) 0.2639(4) 0.0331(12) Uani 1 1 d . . . . .
H3 H 1.2780 0.5933 0.1854 0.040 Uiso 1 1 calc R . . . .
C8 C 1.1055(4) 0.8939(4) 0.4637(4) 0.0311(12) Uani 1 1 d . . . . .
H8A H 1.1382 0.8794 0.5412 0.037 Uiso 1 1 calc R . . . .
H8B H 1.0419 0.8265 0.4040 0.037 Uiso 1 1 calc R . . . .
C10 C 0.8416(4) 0.7900(4) 0.0278(4) 0.0273(11) Uani 1 1 d . . . . .
H10A H 0.7726 0.7680 -0.0521 0.033 Uiso 1 1 calc R . . . .
H10B H 0.9095 0.7535 0.0167 0.033 Uiso 1 1 calc R . . . .
C1 C 1.3765(4) 0.4720(5) 0.3333(5) 0.0354(12) Uani 1 1 d . . . . .
O10 O 0.3533(5) 0.7985(4) 0.0524(5) 0.113(2) Uani 1 1 d . U . . .
H1 H 1.417(8) 0.365(7) 0.239(7) 0.14(3) Uiso 1 1 d . . . . .


_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
Cl1 O9 1.431(4) . ?
Cl1 O12 1.429(4) . ?
Cl1 O11 1.394(4) . ?
Cl1 O10 1.432(5) . ?
O7 C13 1.220(5) . ?
O6 C15 1.223(5) . ?
O3 C26 1.224(5) . ?
O8 C11 1.219(5) . ?
O4 C22 1.220(5) . ?
O5 C18 1.216(5) . ?
O14 H14C 0.8699 . ?
O14 H14D 0.8701 . ?
N4 C21 1.442(5) . ?
N4 C23 1.442(5) . ?
N4 C22 1.370(5) . ?
N11 C13 1.374(5) . ?
N11 C21 1.453(5) . ?
N11 C12 1.453(5) . ?
N2 C26 1.363(5) . ?
N2 C25 1.454(5) . ?
N2 C27 1.442(5) . ?
N9 C15 1.356(6) . ?
N9 C17 1.454(5) . ?
N9 C14 1.449(5) . ?
N6 C18 1.374(5) . ?
N6 C17 1.446(5) . ?
N6 C19 1.429(6) . ?
N10 C13 1.368(5) . ?
N10 C20 1.432(5) . ?
N10 C14 1.432(5) . ?
N8 C15 1.369(5) . ?
N8 C16 1.445(5) . ?
N8 C27 1.445(5) 2_776 ?
N1 C4 1.347(5) . ?
N1 C7 1.483(5) . ?
N1 C5 1.335(5) . ?
N5 C20 1.452(5) . ?
N5 C22 1.370(5) . ?
N5 C19 1.456(5) . ?
O15 H15A 0.8698 . ?
O15 H15B 0.8700 . ?
N12 C11 1.380(5) . ?
N12 C24 1.443(5) . ?
N12 C12 1.436(5) . ?
N3 C26 1.373(5) . ?
N3 C24 1.449(5) . ?
N3 C23 1.447(5) . ?
N7 C18 1.377(6) . ?
N7 C16 1.461(5) . ?
N7 C10 1.447(5) 2_776 ?
O1 C1 1.299(6) . ?
O1 H1 0.97(8) . ?
N13 C11 1.374(5) . ?
N13 C25 1.447(5) . ?
N13 C10 1.436(5) . ?
O2 C1 1.202(6) . ?
O13 H13A 0.8702 . ?
O13 H13B 0.8698 . ?
C21 H21 1.0000 . ?
C21 C20 1.557(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.552(6) . ?
C17 H17 1.0000 . ?
C17 C16 1.559(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C20 H20 1.0000 . ?
C16 H16 1.0000 . ?
C25 H25 1.0000 . ?
C4 H4 0.9500 . ?
C4 C3 1.379(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 C6 1.375(6) . ?
C2 C3 1.392(6) . ?
C2 C1 1.502(6) . ?
C9 C9 1.516(8) 2_776 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.513(6) . ?
C27 N8 1.445(5) 2_776 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(6) . ?
C6 H6 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 N7 1.447(5) 2_776 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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 Cl1 O10 108.8(3) . . ?
O12 Cl1 O9 110.1(2) . . ?
O12 Cl1 O10 106.6(3) . . ?
O11 Cl1 O9 110.8(3) . . ?
O11 Cl1 O12 109.7(3) . . ?
O11 Cl1 O10 110.7(4) . . ?
H14C O14 H14D 104.5 . . ?
C23 N4 C21 124.7(4) . . ?
C22 N4 C21 112.7(3) . . ?
C22 N4 C23 121.9(3) . . ?
C13 N11 C21 112.0(3) . . ?
C13 N11 C12 121.8(4) . . ?
C12 N11 C21 122.7(4) . . ?
C26 N2 C25 112.8(3) . . ?
C26 N2 C27 123.5(3) . . ?
C27 N2 C25 122.3(3) . . ?
C15 N9 C17 112.0(4) . . ?
C15 N9 C14 120.4(4) . . ?
C14 N9 C17 123.5(4) . . ?
C18 N6 C17 112.7(4) . . ?
C18 N6 C19 123.3(4) . . ?
C19 N6 C17 124.0(4) . . ?
C13 N10 C20 113.2(4) . . ?
C13 N10 C14 123.0(4) . . ?
C20 N10 C14 123.7(4) . . ?
C15 N8 C16 111.8(4) . . ?
C15 N8 C27 122.5(4) . 2_776 ?
C27 N8 C16 125.6(4) 2_776 . ?
C4 N1 C7 120.1(4) . . ?
C5 N1 C4 120.7(4) . . ?
C5 N1 C7 119.2(4) . . ?
C20 N5 C19 122.6(3) . . ?
C22 N5 C20 111.7(4) . . ?
C22 N5 C19 121.7(4) . . ?
H15A O15 H15B 104.5 . . ?
C11 N12 C24 112.4(3) . . ?
C11 N12 C12 123.2(4) . . ?
C12 N12 C24 122.3(4) . . ?
C26 N3 C24 111.9(3) . . ?
C26 N3 C23 121.7(3) . . ?
C23 N3 C24 122.3(4) . . ?
C18 N7 C16 112.6(4) . . ?
C18 N7 C10 122.3(4) . 2_776 ?
C10 N7 C16 124.2(4) 2_776 . ?
C1 O1 H1 98(5) . . ?
C11 N13 C25 112.7(4) . . ?
C11 N13 C10 122.6(4) . . ?
C10 N13 C25 123.9(4) . . ?
H13A O13 H13B 109.5 . . ?
O6 C15 N9 126.0(4) . . ?
O6 C15 N8 124.8(4) . . ?
N9 C15 N8 109.1(4) . . ?
O3 C26 N2 126.2(4) . . ?
O3 C26 N3 125.5(4) . . ?
N2 C26 N3 108.3(3) . . ?
O8 C11 N12 126.1(4) . . ?
O8 C11 N13 126.3(4) . . ?
N13 C11 N12 107.6(4) . . ?
O7 C13 N11 126.2(4) . . ?
O7 C13 N10 126.1(4) . . ?
N10 C13 N11 107.7(4) . . ?
O5 C18 N6 126.1(4) . . ?
O5 C18 N7 125.8(4) . . ?
N6 C18 N7 108.0(4) . . ?
N4 C21 N11 115.6(4) . . ?
N4 C21 H21 111.5 . . ?
N4 C21 C20 103.0(3) . . ?
N11 C21 H21 111.5 . . ?
N11 C21 C20 102.9(3) . . ?
C20 C21 H21 111.5 . . ?
N12 C24 N3 114.0(4) . . ?
N12 C24 H24 111.6 . . ?
N12 C24 C25 103.7(3) . . ?
N3 C24 H24 111.6 . . ?
N3 C24 C25 103.9(3) . . ?
C25 C24 H24 111.6 . . ?
N9 C17 H17 111.7 . . ?
N9 C17 C16 102.7(3) . . ?
N6 C17 N9 114.5(3) . . ?
N6 C17 H17 111.7 . . ?
N6 C17 C16 103.8(3) . . ?
C16 C17 H17 111.7 . . ?
N4 C23 N3 113.2(4) . . ?
N4 C23 H23A 108.9 . . ?
N4 C23 H23B 108.9 . . ?
N3 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
N10 C20 N5 115.4(4) . . ?
N10 C20 C21 103.3(3) . . ?
N10 C20 H20 111.4 . . ?
N5 C20 C21 103.4(3) . . ?
N5 C20 H20 111.4 . . ?
C21 C20 H20 111.4 . . ?
N8 C16 N7 115.9(4) . . ?
N8 C16 C17 103.5(3) . . ?
N8 C16 H16 111.4 . . ?
N7 C16 C17 102.6(3) . . ?
N7 C16 H16 111.4 . . ?
C17 C16 H16 111.4 . . ?
N2 C25 C24 102.6(3) . . ?
N2 C25 H25 111.7 . . ?
N13 C25 N2 115.3(4) . . ?
N13 C25 C24 103.1(3) . . ?
N13 C25 H25 111.7 . . ?
C24 C25 H25 111.7 . . ?
O4 C22 N4 125.7(4) . . ?
O4 C22 N5 126.1(4) . . ?
N5 C22 N4 108.2(4) . . ?
N1 C4 H4 119.9 . . ?
N1 C4 C3 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
N11 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
N12 C12 N11 113.9(4) . . ?
N12 C12 H12A 108.8 . . ?
N12 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C6 C2 C3 118.7(4) . . ?
C6 C2 C1 120.0(4) . . ?
C3 C2 C1 121.3(4) . . ?
C9 C9 H9A 108.9 2_776 . ?
C9 C9 H9B 108.9 2_776 . ?
H9A C9 H9B 107.7 . . ?
C8 C9 C9 113.5(5) . 2_776 ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
N2 C27 N8 113.4(3) . 2_776 ?
N2 C27 H27A 108.9 . . ?
N2 C27 H27B 108.9 . . ?
N8 C27 H27A 108.9 2_776 . ?
N8 C27 H27B 108.9 2_776 . ?
H27A C27 H27B 107.7 . . ?
N6 C19 N5 115.0(4) . . ?
N6 C19 H19A 108.5 . . ?
N6 C19 H19B 108.5 . . ?
N5 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N1 C5 H5 119.4 . . ?
N1 C5 C6 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C2 C6 H6 120.1 . . ?
C5 C6 C2 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
N9 C14 H14A 108.8 . . ?
N9 C14 H14B 108.8 . . ?
N10 C14 N9 113.8(4) . . ?
N10 C14 H14A 108.8 . . ?
N10 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 C9 111.7(4) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N7 C10 H10A 108.6 2_776 . ?
N7 C10 H10B 108.6 2_776 . ?
N13 C10 N7 114.6(4) . 2_776 ?
N13 C10 H10A 108.6 . . ?
N13 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O1 C1 C2 113.4(4) . . ?
O2 C1 O1 125.5(5) . . ?
O2 C1 C2 121.1(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_UP107
_database_code_depnum_ccdc_archive 'CCDC 1845095'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_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         
'C36 H40 N4 O10 U, 2(Cl O4), 2(C36 H36 N24 O12)'
_chemical_formula_sum            'C108 H112 Cl2 N52 O42 U'
_chemical_formula_weight         3119.42
_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'
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'
U U -9.6767 9.6646 '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                   12.7487(6)
_cell_length_b                   15.3678(7)
_cell_length_c                   17.1021(8)
_cell_angle_alpha                90.328(2)
_cell_angle_beta                 97.214(2)
_cell_angle_gamma                95.183(2)
_cell_volume                     3310.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0520 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9575. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.261
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12498
_reflns_number_total             12992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.890
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12992
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.064
_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)+(0.0806P)²+7.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O5(0.5) O4(0.5) C10(0.5) O2(0.5) O3(0.5) C10'(0.5)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C26(H26), C33(H33), C31(H31), C30(H30), C52(H52), C51(H51),
 C46(H46), C45(H45), C39(H39), C38(H38), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C17(H17A,H17B),
 C16(H16A,H16B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
  C29(H29A,H29B), C49(H49A,H49B), C48(H48A,H48B), C43(H43A,H43B), C42(H42A,
 H42B), C40(H40A,H40B), C37(H37A,H37B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
;
_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
U1 U 1.0000 0.0000 0.5000 0.02535(8) Uani 1 2 d S T P . .
N1 N 0.6826(3) 0.3242(2) 0.37957(17) 0.0238(6) Uani 1 1 d . . . . .
C1 C 0.9353(3) 0.1636(3) 0.3769(3) 0.0380(10) Uani 1 1 d . . . . .
O1 O 1.0887(4) 0.0873(4) 0.5375(4) 0.0924(19) Uani 1 1 d . . . . .
Cl1 Cl 0.01271(11) 0.37073(9) 1.09874(10) 0.0600(4) Uani 1 1 d . . . . .
O7 O 1.0068(2) 0.1867(2) 0.3403(2) 0.0474(9) Uani 1 1 d . . . . .
N3 N 0.5805(2) 0.6672(2) 0.28337(18) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.8518(3) 0.3030(3) 0.3460(2) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.9129 0.3236 0.3225 0.031 Uiso 1 1 calc R . . . .
N4 N 0.4264(2) 0.59865(19) 0.23404(18) 0.0207(6) Uani 1 1 d . . . . .
C4 C 0.7702(3) 0.3549(2) 0.3484(2) 0.0274(8) Uani 1 1 d . . . . .
H4 H 0.7755 0.4124 0.3282 0.033 Uiso 1 1 calc R . . . .
N5 N 0.4893(3) 0.7678(2) 0.35763(19) 0.0254(6) Uani 1 1 d . . . . .
O5 O 0.9376(8) 0.0129(7) 0.6395(5) 0.072(2) Uani 0.5 1 d . U . A 1
O4 O 0.8453(6) 0.0781(5) 0.5520(4) 0.0487(18) Uani 0.5 1 d . U . A 1
C10 C 0.8498(10) 0.0437(6) 0.6148(6) 0.032(2) Uani 0.5 1 d . . . A 1
O2 O 0.8919(5) 0.0367(4) 0.5851(4) 0.0282(12) Uani 0.5 1 d . U . A 2
O3 O 0.7364(6) -0.0140(7) 0.5212(4) 0.064(2) Uani 0.5 1 d . . . A 2
C10' C 0.7935(7) 0.0163(6) 0.5800(5) 0.0294(17) Uani 0.5 1 d . . . A 2
C5 C 0.6723(3) 0.2437(3) 0.4096(2) 0.0267(8) Uani 1 1 d . . . . .
H5 H 0.6089 0.2234 0.4302 0.032 Uiso 1 1 calc R . . . .
O20 O -0.0271(11) 0.3488(7) 1.1697(4) 0.215(6) Uani 1 1 d . U . . .
N6 N 0.3355(2) 0.6954(2) 0.31189(17) 0.0217(6) Uani 1 1 d . . . . .
C6 C 0.7538(3) 0.1909(3) 0.4103(2) 0.0283(8) Uani 1 1 d . . . . .
H6 H 0.7479 0.1345 0.4327 0.034 Uiso 1 1 calc R . . . .
N7 N 0.2943(2) 0.47896(19) 0.24596(17) 0.0206(6) Uani 1 1 d . . . . .
C7 C 0.5934(3) 0.3803(3) 0.3803(2) 0.0287(8) Uani 1 1 d . . . . .
H7A H 0.5251 0.3444 0.3659 0.034 Uiso 1 1 calc R . . . .
H7B H 0.5993 0.4264 0.3404 0.034 Uiso 1 1 calc R . . . .
N8 N 0.2528(2) 0.36772(19) 0.32228(18) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.5942(3) 0.4225(2) 0.4608(2) 0.0223(7) Uani 1 1 d . . . . .
H8A H 0.6620 0.4591 0.4751 0.027 Uiso 1 1 calc R . . . .
H8B H 0.5887 0.3766 0.5009 0.027 Uiso 1 1 calc R . . . .
N9 N 0.2076(2) 0.5735(2) 0.32929(18) 0.0222(6) Uani 1 1 d . . . . .
C9 C 0.5018(3) 0.4788(2) 0.4602(2) 0.0237(7) Uani 1 1 d . . . . .
H9A H 0.5082 0.5248 0.4204 0.028 Uiso 1 1 calc R . . . .
H9B H 0.4345 0.4420 0.4446 0.028 Uiso 1 1 calc R . . . .
O23 O -0.0103(6) 0.3022(5) 1.0411(5) 0.133(3) Uani 1 1 d . U . . .
N10 N 0.1510(2) 0.4594(2) 0.39649(18) 0.0245(6) Uani 1 1 d . . . . .
N11 N 0.2736(3) 0.2664(2) 0.42989(19) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.7552(5) 0.0446(4) 0.6615(3) 0.0573(15) Uani 1 1 d . U . . .
O22 O -0.0150(15) 0.4466(8) 1.0775(10) 0.278(7) Uani 1 1 d . U . . .
N12 N 0.3591(3) 0.2194(2) 0.5407(2) 0.0300(7) Uani 1 1 d . . . . .
C12 C 0.6509(5) 0.0130(4) 0.6559(3) 0.0585(14) Uani 1 1 d . U . . .
H12 H 0.6183 -0.0187 0.6100 0.070 Uiso 1 1 calc R . . . .
O11 O 0.7641(2) 0.19981(19) 0.96063(16) 0.0327(6) Uani 1 1 d . . . . .
N13 N 0.1799(2) 0.3621(2) 0.50558(18) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.5933(4) 0.0270(3) 0.7165(2) 0.0382(10) Uani 1 1 d . U . . .
H13 H 0.5208 0.0047 0.7124 0.046 Uiso 1 1 calc R . . . .
O12 O 0.5087(2) 0.27662(17) 0.89578(14) 0.0266(5) Uani 1 1 d . . . . .
N14 N 0.2683(2) 0.3176(2) 0.61569(17) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.7399(3) 0.1026(3) 0.7895(3) 0.0363(9) Uani 1 1 d . U . . .
H14 H 0.7714 0.1330 0.8363 0.044 Uiso 1 1 calc R . . . .
O13 O 0.3213(2) 0.13229(16) 0.78862(15) 0.0240(5) Uani 1 1 d . . . . .
N15 N 0.8215(3) 0.1458(2) 1.0823(2) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.7994(4) 0.0892(4) 0.7280(4) 0.0585(14) Uani 1 1 d . U . . .
H15 H 0.8719 0.1116 0.7328 0.070 Uiso 1 1 calc R . . . .
O8 O 0.6224(2) 0.06345(18) 1.26921(16) 0.0329(6) Uani 1 1 d . . . . .
C18 C 0.5036(3) 0.0361(2) 0.9699(2) 0.0225(7) Uani 1 1 d . . . . .
H18A H 0.5361 0.0908 0.9972 0.027 Uiso 1 1 calc R . . . .
H18B H 0.4310 0.0465 0.9461 0.027 Uiso 1 1 calc R . . . .
O14 O 0.4340(2) 0.20877(19) 0.42515(18) 0.0359(7) Uani 1 1 d . . . . .
N18 N 0.6458(3) 0.1887(2) 1.19732(19) 0.0320(7) Uani 1 1 d . . . . .
O10 O 0.1524(2) -0.0034(2) 1.08691(18) 0.0383(7) Uani 1 1 d . . . . .
N17 N 0.7741(3) 0.0988(2) 1.21086(19) 0.0276(7) Uani 1 1 d . . . . .
C17 C 0.5688(3) 0.0142(2) 0.90436(19) 0.0201(7) Uani 1 1 d . . . . .
H17A H 0.6424 0.0064 0.9275 0.024 Uiso 1 1 calc R . . . .
H17B H 0.5379 -0.0413 0.8779 0.024 Uiso 1 1 calc R . . . .
O9 O 0.3447(3) 0.13403(19) 1.20187(16) 0.0374(7) Uani 1 1 d . . . . .
N16 N 0.7034(3) 0.2443(2) 1.07464(17) 0.0264(7) Uani 1 1 d . . . . .
C16 C 0.5701(3) 0.0863(2) 0.8444(2) 0.0238(7) Uani 1 1 d . . . . .
H16A H 0.4965 0.0917 0.8198 0.029 Uiso 1 1 calc R . . . .
H16B H 0.5966 0.1423 0.8721 0.029 Uiso 1 1 calc R . . . .
O15 O 0.3942(2) 0.36086(16) 0.25086(15) 0.0245(5) Uani 1 1 d . . . . .
N19 N 0.5314(3) 0.2934(2) 1.03086(17) 0.0273(7) Uani 1 1 d . . . . .
C19 C 0.6950(3) 0.6846(2) 0.3012(2) 0.0226(7) Uani 1 1 d . . . . .
H19A H 0.7295 0.6406 0.2733 0.027 Uiso 1 1 calc R . . . .
H19B H 0.7169 0.7428 0.2810 0.027 Uiso 1 1 calc R . . . .
C20 C 0.5328(3) 0.5915(2) 0.2486(2) 0.0214(7) Uani 1 1 d . . . . .
N20 N 0.3683(3) 0.2646(2) 0.96910(17) 0.0260(7) Uani 1 1 d . . . . .
O16 O 0.5779(2) 0.52816(18) 0.23168(18) 0.0324(6) Uani 1 1 d . . . . .
C21 C 0.3528(3) 0.5309(2) 0.19344(19) 0.0203(7) Uani 1 1 d . . . . .
H21A H 0.3021 0.5584 0.1547 0.024 Uiso 1 1 calc R . . . .
H21B H 0.3927 0.4923 0.1640 0.024 Uiso 1 1 calc R . . . .
N21 N 0.4692(3) 0.2263(2) 1.14804(17) 0.0291(7) Uani 1 1 d . . . . .
O17 O 0.1982(2) 0.45048(18) 0.61668(15) 0.0272(6) Uani 1 1 d . . . . .
O18 O 0.1536(2) 0.59759(19) 0.45144(15) 0.0285(6) Uani 1 1 d . . . . .
C22 C 0.3215(3) 0.3985(2) 0.27098(19) 0.0190(6) Uani 1 1 d . . . . .
N22 N 0.3020(3) 0.2141(2) 1.0906(2) 0.0333(8) Uani 1 1 d . . . . .
C24 C 0.3638(3) 0.2296(2) 0.4613(2) 0.0279(8) Uani 1 1 d . . . . .
N24 N 0.1865(2) 0.0434(2) 0.83311(19) 0.0252(6) Uani 1 1 d . . . . .
O19 O 0.3475(2) 0.77269(19) 0.42882(16) 0.0331(6) Uani 1 1 d . . . . .
C23 C 0.2466(3) 0.2767(2) 0.3459(2) 0.0266(8) Uani 1 1 d . . . . .
H23A H 0.1735 0.2496 0.3299 0.032 Uiso 1 1 calc R . . . .
H23B H 0.2953 0.2452 0.3177 0.032 Uiso 1 1 calc R . . . .
N23 N 0.2307(3) 0.1743(2) 0.88876(19) 0.0264(7) Uani 1 1 d . . . . .
C25 C 0.4351(3) 0.1742(2) 0.5915(3) 0.0329(9) Uani 1 1 d . . . . .
H25A H 0.4745 0.1391 0.5585 0.039 Uiso 1 1 calc R . . . .
H25B H 0.3962 0.1334 0.6247 0.039 Uiso 1 1 calc R . . . .
N25 N 0.1687(3) 0.1190(2) 1.0103(2) 0.0342(8) Uani 1 1 d . . . . .
C27 C 0.1993(3) 0.2735(2) 0.4861(2) 0.0241(7) Uani 1 1 d . . . . .
H27 H 0.1315 0.2362 0.4702 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2599(3) 0.2417(2) 0.5640(2) 0.0245(7) Uani 1 1 d . . . . .
H26 H 0.2200 0.1903 0.5857 0.029 Uiso 1 1 calc R . . . .
N26 N 0.1139(3) -0.0086(2) 0.9516(2) 0.0333(8) Uani 1 1 d . . . . .
C28 C 0.2142(3) 0.3835(2) 0.5827(2) 0.0200(7) Uani 1 1 d . . . . .
C29 C 0.1053(3) 0.4121(3) 0.4583(2) 0.0266(8) Uani 1 1 d . . . . .
H29A H 0.0445 0.3720 0.4345 0.032 Uiso 1 1 calc R . . . .
H29B H 0.0778 0.4541 0.4930 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8443(3) 0.2202(3) 0.3781(2) 0.0246(7) Uani 1 1 d . . . . .
N2 N 0.6375(2) 0.07151(19) 0.78105(16) 0.0179(6) Uani 1 1 d . . . . .
O6 O 0.9204(4) 0.0882(3) 0.4098(3) 0.0787(14) Uani 1 1 d . U . . .
C33 C 0.3994(3) 0.6861(2) 0.24887(19) 0.0179(6) Uani 1 1 d . . . . .
H33 H 0.3680 0.7131 0.1993 0.021 Uiso 1 1 calc R . . . .
C32 C 0.1689(3) 0.5490(2) 0.3980(2) 0.0229(7) Uani 1 1 d . . . . .
C31 C 0.1966(3) 0.5013(2) 0.2725(2) 0.0203(7) Uani 1 1 d . . . . .
H31 H 0.1413 0.5100 0.2271 0.024 Uiso 1 1 calc R . . . .
C30 C 0.1637(3) 0.4213(2) 0.3215(2) 0.0225(7) Uani 1 1 d . . . . .
H30 H 0.0960 0.3892 0.2965 0.027 Uiso 1 1 calc R . . . .
C53 C 0.1467(3) 0.0317(3) 1.0234(2) 0.0309(9) Uani 1 1 d . . . . .
C52 C 0.1077(3) 0.0508(3) 0.8863(2) 0.0301(8) Uani 1 1 d . . . . .
H52 H 0.0342 0.0486 0.8575 0.036 Uiso 1 1 calc R . . . .
C51 C 0.1422(3) 0.1410(3) 0.9279(2) 0.0313(9) Uani 1 1 d . . . . .
H51 H 0.0835 0.1804 0.9210 0.038 Uiso 1 1 calc R . . . .
C50 C 0.2534(3) 0.1181(2) 0.8325(2) 0.0220(7) Uani 1 1 d . . . . .
C49 C 0.1914(4) 0.1827(3) 1.0738(3) 0.0396(11) Uani 1 1 d . . . . .
H49A H 0.1497 0.2331 1.0604 0.047 Uiso 1 1 calc R . . . .
H49B H 0.1676 0.1564 1.1220 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2848(3) 0.2604(2) 0.9035(2) 0.0277(8) Uani 1 1 d . . . . .
H48A H 0.2324 0.3014 0.9139 0.033 Uiso 1 1 calc R . . . .
H48B H 0.3157 0.2800 0.8555 0.033 Uiso 1 1 calc R . . . .
C47 C 0.3687(4) 0.1859(3) 1.1525(2) 0.0312(9) Uani 1 1 d . . . . .
C46 C 0.3513(4) 0.2852(2) 1.0493(2) 0.0299(9) Uani 1 1 d . . . . .
H46 H 0.3135 0.3391 1.0518 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4653(4) 0.2983(2) 1.0933(2) 0.0285(8) Uani 1 1 d . . . . .
H45 H 0.4789 0.3561 1.1216 0.034 Uiso 1 1 calc R . . . .
C44 C 0.4730(3) 0.2777(2) 0.9586(2) 0.0230(7) Uani 1 1 d . . . . .
C43 C 0.5518(4) 0.2277(3) 1.2144(2) 0.0357(10) Uani 1 1 d . . . . .
H43A H 0.5231 0.1961 1.2585 0.043 Uiso 1 1 calc R . . . .
H43B H 0.5723 0.2890 1.2319 0.043 Uiso 1 1 calc R . . . .
C42 C 0.6444(3) 0.3145(2) 1.0411(2) 0.0284(8) Uani 1 1 d . . . . .
H42A H 0.6619 0.3668 1.0759 0.034 Uiso 1 1 calc R . . . .
H42B H 0.6675 0.3293 0.9893 0.034 Uiso 1 1 calc R . . . .
C41 C 0.6745(3) 0.1113(2) 1.2291(2) 0.0276(8) Uani 1 1 d . . . . .
C40 C 0.8251(3) 0.0206(3) 1.2308(2) 0.0289(8) Uani 1 1 d . . . . .
H40A H 0.7951 -0.0065 1.2764 0.035 Uiso 1 1 calc R . . . .
H40B H 0.9017 0.0369 1.2471 0.035 Uiso 1 1 calc R . . . .
C39 C 0.7295(4) 0.2337(2) 1.1587(2) 0.0311(9) Uani 1 1 d . . . . .
H39 H 0.7568 0.2906 1.1859 0.037 Uiso 1 1 calc R . . . .
C38 C 0.8163(3) 0.1687(3) 1.1642(2) 0.0307(9) Uani 1 1 d . . . . .
H38 H 0.8861 0.1963 1.1903 0.037 Uiso 1 1 calc R . . . .
C37 C 0.9086(3) 0.1026(3) 1.0578(3) 0.0374(10) Uani 1 1 d . . . . .
H37A H 0.9719 0.1153 1.0974 0.045 Uiso 1 1 calc R . . . .
H37B H 0.9260 0.1272 1.0071 0.045 Uiso 1 1 calc R . . . .
C36 C 0.7633(3) 0.1965(2) 1.0320(2) 0.0274(8) Uani 1 1 d . . . . .
C35 C 0.3870(3) 0.7475(2) 0.3728(2) 0.0234(7) Uani 1 1 d . . . . .
C34 C 0.5080(3) 0.7351(2) 0.2817(2) 0.0197(7) Uani 1 1 d . . . . .
H34 H 0.5286 0.7838 0.2466 0.024 Uiso 1 1 calc R . . . .
C56 C 0.2248(3) 0.6641(2) 0.3073(2) 0.0226(7) Uani 1 1 d . . . . .
H56A H 0.1905 0.6708 0.2527 0.027 Uiso 1 1 calc R . . . .
H56B H 0.1901 0.7007 0.3424 0.027 Uiso 1 1 calc R . . . .
O21 O 0.1208(6) 0.3795(8) 1.1220(7) 0.238(6) Uani 1 1 d . U . . .


_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
U1 O1 1.738(4) . ?
U1 O1 1.738(4) 2_756 ?
U1 O5 2.620(8) 2_756 ?
U1 O5 2.620(8) . ?
U1 O4 2.641(6) . ?
U1 O4 2.642(6) 2_756 ?
U1 C10 3.022(11) 2_756 ?
U1 C10 3.022(11) . ?
U1 O2 2.229(7) 2_756 ?
U1 O2 2.229(7) . ?
U1 O6 2.264(4) 2_756 ?
U1 O6 2.264(4) . ?
N1 C4 1.346(5) . ?
N1 C5 1.343(5) . ?
N1 C7 1.489(4) . ?
C1 O7 1.198(6) . ?
C1 C2 1.513(5) . ?
C1 O6 1.301(7) . ?
Cl1 O20 1.404(8) . ?
Cl1 O23 1.423(7) . ?
Cl1 O22 1.290(10) . ?
Cl1 O21 1.379(7) . ?
N3 C19 1.453(4) . ?
N3 C20 1.361(5) . ?
N3 C34 1.452(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(5) . ?
C3 C2 1.389(5) . ?
N4 C20 1.362(5) . ?
N4 C21 1.449(4) . ?
N4 C33 1.446(4) . ?
C4 H4 0.9500 . ?
N5 C25 1.451(5) 2_666 ?
N5 C35 1.370(5) . ?
N5 C34 1.445(5) . ?
O5 C10 1.277(14) . ?
O4 C10 1.197(11) . ?
C10 C11 1.530(12) . ?
O2 C10' 1.257(11) . ?
O3 C10' 1.228(13) . ?
C10' C11 1.606(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(5) . ?
N6 C33 1.444(4) . ?
N6 C35 1.372(5) . ?
N6 C56 1.442(5) . ?
C6 H6 0.9500 . ?
C6 C2 1.381(6) . ?
N7 C21 1.438(4) . ?
N7 C22 1.370(5) . ?
N7 C31 1.446(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(5) . ?
N8 C22 1.372(5) . ?
N8 C23 1.456(5) . ?
N8 C30 1.461(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(5) . ?
N9 C32 1.372(5) . ?
N9 C31 1.456(5) . ?
N9 C56 1.449(5) . ?
C9 C9 1.515(7) 2_666 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C29 1.440(5) . ?
N10 C32 1.374(5) . ?
N10 C30 1.440(5) . ?
N11 C24 1.377(5) . ?
N11 C23 1.447(5) . ?
N11 C27 1.442(5) . ?
C11 C12 1.365(10) . ?
C11 C15 1.357(9) . ?
N12 C24 1.375(5) . ?
N12 C25 1.448(5) . ?
N12 C26 1.441(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(6) . ?
O11 C36 1.224(5) . ?
N13 C27 1.450(5) . ?
N13 C28 1.364(5) . ?
N13 C29 1.447(5) . ?
C13 H13 0.9500 . ?
C13 N2 1.330(5) . ?
O12 C44 1.218(4) . ?
N14 C19 1.441(4) 2_666 ?
N14 C26 1.448(5) . ?
N14 C28 1.363(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(7) . ?
C14 N2 1.338(5) . ?
O13 C50 1.221(4) . ?
N15 C38 1.452(5) . ?
N15 C37 1.447(6) . ?
N15 C36 1.360(5) . ?
C15 H15 0.9500 . ?
O8 C41 1.218(5) . ?
C18 C18 1.523(6) 2_657 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.530(4) . ?
O14 C24 1.215(5) . ?
N18 C43 1.447(6) . ?
N18 C41 1.372(5) . ?
N18 C39 1.450(6) . ?
O10 C53 1.213(5) . ?
N17 C41 1.374(6) . ?
N17 C40 1.440(5) . ?
N17 C38 1.447(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.514(5) . ?
O9 C47 1.213(5) . ?
N16 C42 1.450(5) . ?
N16 C39 1.448(4) . ?
N16 C36 1.374(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N2 1.494(4) . ?
O15 C22 1.220(4) . ?
N19 C45 1.445(5) . ?
N19 C44 1.369(5) . ?
N19 C42 1.437(6) . ?
C19 N14 1.441(4) 2_666 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O16 1.226(4) . ?
N20 C48 1.443(5) . ?
N20 C46 1.452(4) . ?
N20 C44 1.366(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N21 C47 1.384(6) . ?
N21 C45 1.455(5) . ?
N21 C43 1.447(6) . ?
O17 C28 1.224(5) . ?
O18 C32 1.222(5) . ?
N22 C49 1.442(6) . ?
N22 C47 1.369(5) . ?
N22 C46 1.444(5) . ?
N24 C52 1.450(5) . ?
N24 C50 1.368(5) . ?
N24 C40 1.451(5) 2_657 ?
O19 C35 1.213(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N23 C51 1.440(5) . ?
N23 C50 1.364(5) . ?
N23 C48 1.442(5) . ?
C25 N5 1.451(5) 2_666 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N25 C53 1.372(5) . ?
N25 C51 1.456(5) . ?
N25 C49 1.442(6) . ?
C27 H27 1.0000 . ?
C27 C26 1.559(5) . ?
C26 H26 1.0000 . ?
N26 C53 1.371(6) . ?
N26 C52 1.445(5) . ?
N26 C37 1.451(6) 2_657 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.553(5) . ?
C31 H31 1.0000 . ?
C31 C30 1.548(5) . ?
C30 H30 1.0000 . ?
C52 H52 1.0000 . ?
C52 C51 1.555(6) . ?
C51 H51 1.0000 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C46 H46 1.0000 . ?
C46 C45 1.546(6) . ?
C45 H45 1.0000 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 N24 1.451(5) 2_657 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39 1.0000 . ?
C39 C38 1.551(6) . ?
C38 H38 1.0000 . ?
C37 N26 1.451(6) 2_657 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C34 H34 1.0000 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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
O1 U1 O1 180.0 . 2_756 ?
O1 U1 O5 81.5(3) 2_756 2_756 ?
O1 U1 O5 98.5(3) 2_756 . ?
O1 U1 O5 98.5(3) . 2_756 ?
O1 U1 O5 81.5(3) . . ?
O1 U1 O4 91.1(3) 2_756 . ?
O1 U1 O4 88.9(3) 2_756 2_756 ?
O1 U1 O4 91.1(3) . 2_756 ?
O1 U1 O4 88.9(3) . . ?
O1 U1 C10 90.2(3) 2_756 . ?
O1 U1 C10 89.8(3) 2_756 2_756 ?
O1 U1 C10 90.2(3) . 2_756 ?
O1 U1 C10 89.8(3) . . ?
O1 U1 O2 91.9(2) 2_756 . ?
O1 U1 O2 88.1(2) . . ?
O1 U1 O2 91.9(2) . 2_756 ?
O1 U1 O2 88.1(2) 2_756 2_756 ?
O1 U1 O6 90.4(3) . . ?
O1 U1 O6 89.6(3) . 2_756 ?
O1 U1 O6 89.6(3) 2_756 . ?
O1 U1 O6 90.4(3) 2_756 2_756 ?
O5 U1 O5 180.0 2_756 . ?
O5 U1 O4 47.1(2) . . ?
O5 U1 O4 132.9(2) . 2_756 ?
O5 U1 O4 132.9(2) 2_756 . ?
O5 U1 O4 47.1(2) 2_756 2_756 ?
O5 U1 C10 155.1(3) . 2_756 ?
O5 U1 C10 24.9(3) . . ?
O5 U1 C10 155.1(3) 2_756 . ?
O5 U1 C10 24.9(3) 2_756 2_756 ?
O4 U1 O4 180.0 . 2_756 ?
O4 U1 C10 156.8(2) 2_756 . ?
O4 U1 C10 23.2(2) . . ?
O4 U1 C10 23.2(2) 2_756 2_756 ?
O4 U1 C10 156.8(2) . 2_756 ?
C10 U1 C10 180.0 . 2_756 ?
O2 U1 O2 180.0 . 2_756 ?
O2 U1 O6 89.39(19) . . ?
O2 U1 O6 89.39(19) 2_756 2_756 ?
O2 U1 O6 90.61(19) . 2_756 ?
O2 U1 O6 90.61(19) 2_756 . ?
O6 U1 O5 113.4(2) . . ?
O6 U1 O5 66.6(2) . 2_756 ?
O6 U1 O5 66.6(2) 2_756 . ?
O6 U1 O5 113.4(2) 2_756 2_756 ?
O6 U1 O4 66.94(18) . . ?
O6 U1 O4 113.06(18) . 2_756 ?
O6 U1 O4 113.06(18) 2_756 . ?
O6 U1 O4 66.94(18) 2_756 2_756 ?
O6 U1 C10 89.9(2) . 2_756 ?
O6 U1 C10 89.9(2) 2_756 . ?
O6 U1 C10 90.1(2) . . ?
O6 U1 C10 90.1(2) 2_756 2_756 ?
O6 U1 O6 180.0 2_756 . ?
C4 N1 C7 119.4(3) . . ?
C5 N1 C4 122.0(3) . . ?
C5 N1 C7 118.6(3) . . ?
O7 C1 C2 119.2(4) . . ?
O7 C1 O6 126.2(4) . . ?
O6 C1 C2 114.1(4) . . ?
O20 Cl1 O23 112.4(5) . . ?
O22 Cl1 O20 109.1(9) . . ?
O22 Cl1 O23 116.5(9) . . ?
O22 Cl1 O21 107.5(11) . . ?
O21 Cl1 O20 101.9(8) . . ?
O21 Cl1 O23 108.3(4) . . ?
C20 N3 C19 122.9(3) . . ?
C20 N3 C34 112.1(3) . . ?
C34 N3 C19 123.2(3) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C20 N4 C21 122.7(3) . . ?
C20 N4 C33 112.5(3) . . ?
C33 N4 C21 123.7(3) . . ?
N1 C4 C3 119.8(4) . . ?
N1 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C35 N5 C25 122.4(3) . 2_666 ?
C35 N5 C34 112.8(3) . . ?
C34 N5 C25 124.3(3) . 2_666 ?
C10 O5 U1 95.5(7) . . ?
C10 O4 U1 96.6(7) . . ?
O5 C10 U1 59.6(6) . . ?
O5 C10 C11 124.9(8) . . ?
O4 C10 U1 60.3(6) . . ?
O4 C10 O5 116.1(11) . . ?
O4 C10 C11 118.8(9) . . ?
C11 C10 U1 164.3(7) . . ?
C10' O2 U1 126.5(6) . . ?
O2 C10' C11 107.5(8) . . ?
O3 C10' O2 125.9(8) . . ?
O3 C10' C11 126.4(7) . . ?
N1 C5 H5 120.1 . . ?
N1 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C35 N6 C33 112.7(3) . . ?
C35 N6 C56 122.7(3) . . ?
C56 N6 C33 124.0(3) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C2 119.5(4) . . ?
C2 C6 H6 120.2 . . ?
C21 N7 C31 124.5(3) . . ?
C22 N7 C21 122.7(3) . . ?
C22 N7 C31 112.6(3) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
N1 C7 C8 111.3(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C22 N8 C23 121.2(3) . . ?
C22 N8 C30 111.3(3) . . ?
C23 N8 C30 122.7(3) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.2(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C32 N9 C31 111.8(3) . . ?
C32 N9 C56 122.6(3) . . ?
C56 N9 C31 122.9(3) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C9 C9 C8 112.3(4) 2_666 . ?
C9 C9 H9A 109.2 2_666 . ?
C9 C9 H9B 109.2 2_666 . ?
H9A C9 H9B 107.9 . . ?
C29 N10 C30 124.1(3) . . ?
C32 N10 C29 122.3(3) . . ?
C32 N10 C30 112.7(3) . . ?
C24 N11 C23 122.4(3) . . ?
C24 N11 C27 112.7(3) . . ?
C27 N11 C23 123.4(3) . . ?
C12 C11 C10 139.6(7) . . ?
C12 C11 C10' 104.9(6) . . ?
C15 C11 C10 101.7(7) . . ?
C15 C11 C10' 136.4(6) . . ?
C15 C11 C12 118.6(4) . . ?
C24 N12 C25 123.2(4) . . ?
C24 N12 C26 112.7(3) . . ?
C26 N12 C25 123.0(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C28 N13 C27 112.1(3) . . ?
C28 N13 C29 121.5(3) . . ?
C29 N13 C27 123.7(3) . . ?
C12 C13 H13 119.6 . . ?
N2 C13 C12 120.9(5) . . ?
N2 C13 H13 119.6 . . ?
C19 N14 C26 123.0(3) 2_666 . ?
C28 N14 C19 122.6(3) . 2_666 ?
C28 N14 C26 112.5(3) . . ?
C15 C14 H14 120.7 . . ?
N2 C14 H14 120.7 . . ?
N2 C14 C15 118.6(5) . . ?
C37 N15 C38 122.3(3) . . ?
C36 N15 C38 111.8(3) . . ?
C36 N15 C37 121.4(3) . . ?
C11 C15 C14 120.9(5) . . ?
C11 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C18 C18 H18A 109.0 2_657 . ?
C18 C18 H18B 109.0 2_657 . ?
C18 C18 C17 112.7(3) 2_657 . ?
H18A C18 H18B 107.8 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C43 N18 C39 124.1(3) . . ?
C41 N18 C43 122.7(3) . . ?
C41 N18 C39 112.1(4) . . ?
C41 N17 C40 122.7(3) . . ?
C41 N17 C38 112.6(3) . . ?
C40 N17 C38 124.5(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C39 N16 C42 123.0(3) . . ?
C36 N16 C42 123.0(3) . . ?
C36 N16 C39 111.9(3) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C16 C17 113.7(3) . . ?
N2 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C44 N19 C45 112.4(3) . . ?
C44 N19 C42 123.0(3) . . ?
C42 N19 C45 124.1(3) . . ?
N3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
N14 C19 N3 113.0(3) 2_666 . ?
N14 C19 H19A 109.0 2_666 . ?
N14 C19 H19B 109.0 2_666 . ?
H19A C19 H19B 107.8 . . ?
N3 C20 N4 108.4(3) . . ?
O16 C20 N3 125.8(3) . . ?
O16 C20 N4 125.7(3) . . ?
C48 N20 C46 123.1(3) . . ?
C44 N20 C48 121.8(3) . . ?
C44 N20 C46 112.0(3) . . ?
N4 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
N7 C21 N4 113.0(3) . . ?
N7 C21 H21A 109.0 . . ?
N7 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C47 N21 C45 111.1(3) . . ?
C47 N21 C43 121.3(3) . . ?
C43 N21 C45 120.7(4) . . ?
N7 C22 N8 108.3(3) . . ?
O15 C22 N7 125.7(3) . . ?
O15 C22 N8 126.0(3) . . ?
C49 N22 C46 123.4(3) . . ?
C47 N22 C49 123.6(4) . . ?
C47 N22 C46 112.7(4) . . ?
N12 C24 N11 107.7(3) . . ?
O14 C24 N11 126.1(4) . . ?
O14 C24 N12 126.2(4) . . ?
C52 N24 C40 123.6(3) . 2_657 ?
C50 N24 C52 112.0(3) . . ?
C50 N24 C40 121.2(3) . 2_657 ?
N8 C23 H23A 109.0 . . ?
N8 C23 H23B 109.0 . . ?
N11 C23 N8 113.1(3) . . ?
N11 C23 H23A 109.0 . . ?
N11 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C51 N23 C48 123.5(3) . . ?
C50 N23 C51 112.9(3) . . ?
C50 N23 C48 123.4(3) . . ?
N5 C25 H25A 108.8 2_666 . ?
N5 C25 H25B 108.8 2_666 . ?
N12 C25 N5 113.6(3) . 2_666 ?
N12 C25 H25A 108.8 . . ?
N12 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C53 N25 C51 112.3(4) . . ?
C53 N25 C49 122.3(3) . . ?
C49 N25 C51 124.0(3) . . ?
N11 C27 N13 115.0(3) . . ?
N11 C27 H27 111.6 . . ?
N11 C27 C26 103.2(3) . . ?
N13 C27 H27 111.6 . . ?
N13 C27 C26 103.3(3) . . ?
C26 C27 H27 111.6 . . ?
N12 C26 N14 114.9(3) . . ?
N12 C26 C27 103.4(3) . . ?
N12 C26 H26 111.7 . . ?
N14 C26 C27 102.9(3) . . ?
N14 C26 H26 111.7 . . ?
C27 C26 H26 111.7 . . ?
C53 N26 C52 113.7(4) . . ?
C53 N26 C37 122.8(3) . 2_657 ?
C52 N26 C37 123.4(4) . 2_657 ?
N14 C28 N13 108.6(3) . . ?
O17 C28 N13 125.7(3) . . ?
O17 C28 N14 125.7(3) . . ?
N10 C29 N13 113.3(3) . . ?
N10 C29 H29A 108.9 . . ?
N10 C29 H29B 108.9 . . ?
N13 C29 H29A 108.9 . . ?
N13 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C3 C2 C1 119.5(4) . . ?
C6 C2 C1 121.1(4) . . ?
C6 C2 C3 119.4(3) . . ?
C13 N2 C14 121.2(4) . . ?
C13 N2 C16 118.4(3) . . ?
C14 N2 C16 120.4(3) . . ?
C1 O6 U1 141.7(4) . . ?
N4 C33 H33 111.3 . . ?
N4 C33 C34 103.0(3) . . ?
N6 C33 N4 116.0(3) . . ?
N6 C33 H33 111.3 . . ?
N6 C33 C34 103.2(3) . . ?
C34 C33 H33 111.3 . . ?
N9 C32 N10 107.7(3) . . ?
O18 C32 N9 126.5(4) . . ?
O18 C32 N10 125.8(3) . . ?
N7 C31 N9 115.5(3) . . ?
N7 C31 H31 111.4 . . ?
N7 C31 C30 103.2(3) . . ?
N9 C31 H31 111.4 . . ?
N9 C31 C30 103.1(3) . . ?
C30 C31 H31 111.4 . . ?
N8 C30 C31 103.5(3) . . ?
N8 C30 H30 111.3 . . ?
N10 C30 N8 115.3(3) . . ?
N10 C30 C31 103.4(3) . . ?
N10 C30 H30 111.3 . . ?
C31 C30 H30 111.3 . . ?
O10 C53 N25 126.3(4) . . ?
O10 C53 N26 126.1(4) . . ?
N26 C53 N25 107.6(3) . . ?
N24 C52 H52 111.8 . . ?
N24 C52 C51 103.3(3) . . ?
N26 C52 N24 114.9(3) . . ?
N26 C52 H52 111.8 . . ?
N26 C52 C51 102.5(3) . . ?
C51 C52 H52 111.8 . . ?
N23 C51 N25 115.2(3) . . ?
N23 C51 C52 103.1(3) . . ?
N23 C51 H51 111.4 . . ?
N25 C51 C52 103.7(3) . . ?
N25 C51 H51 111.4 . . ?
C52 C51 H51 111.4 . . ?
O13 C50 N24 125.8(4) . . ?
O13 C50 N23 125.8(3) . . ?
N23 C50 N24 108.4(3) . . ?
N22 C49 N25 114.1(3) . . ?
N22 C49 H49A 108.7 . . ?
N22 C49 H49B 108.7 . . ?
N25 C49 H49A 108.7 . . ?
N25 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N20 C48 H48A 108.9 . . ?
N20 C48 H48B 108.9 . . ?
N23 C48 N20 113.6(3) . . ?
N23 C48 H48A 108.9 . . ?
N23 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
O9 C47 N21 125.9(4) . . ?
O9 C47 N22 126.4(4) . . ?
N22 C47 N21 107.7(3) . . ?
N20 C46 H46 111.5 . . ?
N20 C46 C45 103.1(3) . . ?
N22 C46 N20 115.1(3) . . ?
N22 C46 H46 111.5 . . ?
N22 C46 C45 103.3(3) . . ?
C45 C46 H46 111.5 . . ?
N19 C45 N21 115.0(3) . . ?
N19 C45 C46 103.4(3) . . ?
N19 C45 H45 111.5 . . ?
N21 C45 C46 103.5(3) . . ?
N21 C45 H45 111.5 . . ?
C46 C45 H45 111.5 . . ?
O12 C44 N19 125.6(4) . . ?
O12 C44 N20 126.2(4) . . ?
N20 C44 N19 108.2(3) . . ?
N18 C43 H43A 108.8 . . ?
N18 C43 H43B 108.8 . . ?
N21 C43 N18 113.8(3) . . ?
N21 C43 H43A 108.8 . . ?
N21 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
N16 C42 H42A 108.9 . . ?
N16 C42 H42B 108.9 . . ?
N19 C42 N16 113.6(3) . . ?
N19 C42 H42A 108.9 . . ?
N19 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
O8 C41 N18 125.8(4) . . ?
O8 C41 N17 125.8(4) . . ?
N18 C41 N17 108.3(3) . . ?
N17 C40 N24 113.8(3) . 2_657 ?
N17 C40 H40A 108.8 . . ?
N17 C40 H40B 108.8 . . ?
N24 C40 H40A 108.8 2_657 . ?
N24 C40 H40B 108.8 2_657 . ?
H40A C40 H40B 107.7 . . ?
N18 C39 H39 111.5 . . ?
N18 C39 C38 103.6(3) . . ?
N16 C39 N18 114.9(3) . . ?
N16 C39 H39 111.5 . . ?
N16 C39 C38 103.3(3) . . ?
C38 C39 H39 111.5 . . ?
N15 C38 C39 103.4(3) . . ?
N15 C38 H38 111.5 . . ?
N17 C38 N15 115.2(3) . . ?
N17 C38 C39 103.1(3) . . ?
N17 C38 H38 111.5 . . ?
C39 C38 H38 111.5 . . ?
N15 C37 N26 113.5(3) . 2_657 ?
N15 C37 H37A 108.9 . . ?
N15 C37 H37B 108.9 . . ?
N26 C37 H37A 108.9 2_657 . ?
N26 C37 H37B 108.9 2_657 . ?
H37A C37 H37B 107.7 . . ?
O11 C36 N15 126.0(4) . . ?
O11 C36 N16 125.3(4) . . ?
N15 C36 N16 108.8(3) . . ?
N5 C35 N6 107.7(3) . . ?
O19 C35 N5 126.6(4) . . ?
O19 C35 N6 125.7(4) . . ?
N3 C34 C33 103.1(3) . . ?
N3 C34 H34 111.3 . . ?
N5 C34 N3 115.8(3) . . ?
N5 C34 C33 103.2(3) . . ?
N5 C34 H34 111.3 . . ?
C33 C34 H34 111.3 . . ?
N6 C56 N9 113.4(3) . . ?
N6 C56 H56A 108.9 . . ?
N6 C56 H56B 108.9 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 0.500 1.000 414 108 ' '
2 0.121 0.095 0.243 12 7 ' '
3 0.433 0.931 0.548 7 3 ' '
4 0.567 0.069 0.452 7 3 ' '
5 0.879 0.905 0.757 12 7 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
