# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1840373'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C60 H140 Cl42 Np38 O76'
_chemical_formula_weight         12574.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,-y,-z
6 x,y,-z
7 y,-x,-z
8 -y,x,-z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -y+1/2,x+1/2,z+1/2
12 y+1/2,-x+1/2,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y+1/2,-z+1/2
15 y+1/2,-x+1/2,-z+1/2
16 -y+1/2,x+1/2,-z+1/2

_cell_length_a                   19.5620(8)
_cell_length_b                   19.5620(8)
_cell_length_c                   29.3799(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11242.9(9)


_cell_formula_units_Z            2

_cell_measurement_reflns_used    4537
_cell_measurement_theta_min      2.325
_cell_measurement_theta_max      30.458
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.7145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             10712

_exptl_absorpt_coefficient_mu    17.937
_exptl_crystal_description       octahedral
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.041
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8116.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.7461
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen loop'

_diffrn_reflns_number            25716
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             5862
_reflns_number_gt                3026
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.0774
_refine_ls_R_factor_all          0.1084
_refine_ls_wR_factor_ref         0.0910
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_goodness_of_fit_gt    1.48
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5862
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_number_constraints    33
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0418
_refine_ls_shift/su_mean         0.0038
_refine_diff_density_max         3.55
_refine_diff_density_min         -5.51
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       2750(180)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Np -11.4937 4.1493 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Np1 Np 0.63149(4) 0.54149(4) 0.5 Uani 0.0071(2) 8 1 d . . .
Np2 Np 0.5 0.5 0.40718(4) Uani 0.0075(3) 4 1 d . . .
Np3 Np 0.59238(3) 0.67560(3) 0.406277(19) Uani 0.00905(18) 16 1 d . . .
Np4 Np 0.75792(3) 0.58070(3) 0.406150(19) Uani 0.01066(18) 16 1 d . . .
Np5 Np 0.71698(4) 0.71696(4) 0.5 Uani 0.0109(3) 8 1 d . . .
Np6 Np 0.79975(4) 0.44584(4) 0.5 Uani 0.0107(3) 8 1 d . . .
Np7 Np 0.63600(3) 0.54225(3) 0.319071(18) Uani 0.01140(18) 16 1 d . . .
Cl1 Cl 0.79954(18) 0.71631(17) 0.57981(12) Uani 0.0181(12) 16 1 d . . .
Cl2 Cl 0.8183(2) 0.6001(2) 0.5 Uani 0.0144(16) 8 1 d . . .
Cl3 Cl 0.87129(17) 0.49254(18) 0.42219(13) Uani 0.0205(12) 16 1 d . . .
Cl4 Cl 0.58046(18) 0.65136(18) 0.26925(13) Uani 0.0210(12) 16 1 d . . .
Cl5 Cl 0.73953(18) 0.56987(19) 0.26092(13) Uani 0.0261(13) 16 1 d . . .
Cl6 Cl 0.7689(3) 0.8457(3) 0.5 Uani 0.0269(19) 8 1 d . . .
Cl7 Cl 0.5 0.5 0.2752(2) Uani 0.0169(18) 4 1 d . . .
O1 O 0.6781(4) 0.6283(4) 0.4547(3) Uani 0.016(3) 16 1 d . . .
O2 O 0.5457(4) 0.5864(4) 0.3613(3) Uani 0.014(3) 16 1 d . . .
O3 O 0.5450(4) 0.5867(4) 0.5466(3) Uani 0.012(3) 16 1 d . . .
O4 O 0.6706(13) 0.6256(16) 0.3628(11) Uiso 0.004(3) 16 0.5 d . . .
O4' O 0.6828(13) 0.6233(16) 0.3651(11) Uiso 0.004(3) 16 0.5 d . . .
O5 O 0.6299(17) 0.7595(17) 0.5410(12) Uiso 0.007(3) 16 0.5 d . . .
O5' O 0.6374(17) 0.7531(17) 0.5456(12) Uiso 0.007(3) 16 0.5 d . . .
O6 O 0.7151(18) 0.4992(19) 0.4536(13) Uiso 0.004(3) 16 0.5 d . . .
O6' O 0.7229(18) 0.4930(19) 0.4548(13) Uiso 0.004(3) 16 0.5 d . . .
O7' O 0.710(2) 0.498(2) 0.3630(16) Uiso 0.011(3) 16 0.5 d . . .
O7 O 0.7189(19) 0.498(2) 0.3653(16) Uiso 0.011(3) 16 0.5 d . . .
O1ia O 0.6204(8) 0.7674(9) 0.3539(6) Uiso 0.013(2) 16 0.5 d . . .
O1i'a O 0.6372(16) 0.7653(18) 0.3609(11) Uiso 0.013(2) 16 0.5 d . . .
C2ia C 0.7271(13) 0.7804(14) 0.3060(10) Uani 0.054(5) 16 1 d . . .
C3ia C 0.6576(15) 0.8790(13) 0.3358(10) Uani 0.078(7) 16 1 d . . .
C1ia C 0.6834(13) 0.8114(14) 0.3464(9) Uani 0.051(5) 16 1 d . . .
H1c2ia H 0.700459 0.780993 0.278567 Uiso 0.0652 16 1 d . . .
H2c2ia H 0.767647 0.807266 0.301801 Uiso 0.0652 16 1 d . . .
H3c2ia H 0.739537 0.734197 0.313199 Uiso 0.0652 16 1 d . . .
H1c3ia H 0.631394 0.895912 0.361012 Uiso 0.0942 16 1 d . . .
H2c3ia H 0.695179 0.909298 0.329963 Uiso 0.0942 16 1 d . . .
H3c3ia H 0.628961 0.876588 0.309253 Uiso 0.0942 16 1 d . . .
H1c1ia H 0.713029 0.813189 0.372449 Uiso 0.0607 16 1 d . . .
O1ib O 0.8245(8) 0.5983(9) 0.3367(6) Uiso 0.013(2) 16 0.5 d . . .
O1i'b O 0.8333(17) 0.6086(17) 0.3464(11) Uiso 0.013(2) 16 0.5 d . . .
C2ib C 0.9039(19) 0.6906(18) 0.3077(12) Uani 0.054(6) 16 1 d . . .
C3ib C 0.9348(17) 0.5659(19) 0.3122(14) Uani 0.078(7) 16 1 d . . .
C1ib C 0.8987(15) 0.6210(15) 0.3349(11) Uani 0.051(5) 16 1 d . . .
H1c2ib H 0.888352 0.683708 0.277069 Uiso 0.0652 16 1 d . . .
H2c2ib H 0.950549 0.705779 0.307337 Uiso 0.0652 16 1 d . . .
H3c2ib H 0.875912 0.724474 0.322256 Uiso 0.0652 16 1 d . . .
H1c3ib H 0.930365 0.524694 0.329741 Uiso 0.0942 16 1 d . . .
H2c3ib H 0.98228 0.577582 0.309438 Uiso 0.0942 16 1 d . . .
H3c3ib H 0.915647 0.558958 0.282511 Uiso 0.0942 16 1 d . . .
H1c1ib H 0.918029 0.629244 0.364464 Uiso 0.0607 16 1 d . . .
O1ic O 0.8958(9) 0.3653(10) 0.503(3) Uiso 0.013(2) 16 0.25 d . . .
O1i'c O 0.9024(19) 0.3825(19) 0.498(4) Uiso 0.013(2) 16 0.25 d . . .
C2ic C 1.004(6) 0.351(4) 0.457(6) Uani 0.054(6) 16 0.5 d . . .
C3ic C 1.001(6) 0.358(8) 0.543(5) Uani 0.078(7) 16 0.5 d . . .
C1ic C 0.971(3) 0.385(4) 0.501(4) Uani 0.051(5) 16 0.5 d . . .
H1c2ic H 1.001295 0.302569 0.459519 Uiso 0.0652 16 0.5 d . . .
H2c2ic H 1.051529 0.364725 0.455559 Uiso 0.0652 16 0.5 d . . .
H3c2ic H 0.980562 0.366862 0.430812 Uiso 0.0652 16 0.5 d . . .
H1c3ic H 0.978907 0.379777 0.568614 Uiso 0.0942 16 0.5 d . . .
H2c3ic H 1.048638 0.368234 0.543464 Uiso 0.0942 16 0.5 d . . .
H3c3ic H 0.993715 0.309893 0.544431 Uiso 0.0942 16 0.5 d . . .
H1c1ic H 0.97835 0.433133 0.498923 Uiso 0.0607 16 0.5 d . . .





#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O4 O4' . . 0.25(3) ?
O5 O5' . . 0.23(5) ?
O6 O6' . . 0.20(6) ?
O7' O7 . . 0.19(6) ?
O1ia O1i'a . . 0.39(4) ?
O1ia C1ia . . 1.51(3) ?
O1i'a C1ia . . 1.34(4) ?
C2ia H1c2ia . . 0.9589 ?
C2ia H2c2ia . . 0.9654 ?
C2ia H3c2ia . . 0.9527 ?
C3ia C1ia . . 1.45(3) ?
C3ia H1c3ia . . 0.9593 ?
C3ia H2c3ia . . 0.9548 ?
C3ia H3c3ia . . 0.9708 ?
C1ia H1c1ia . . 0.9657 ?
O1ib O1i'b . . 0.38(4) ?
O1ib C1ib . . 1.52(3) ?
O1i'b C1ib . . 1.35(4) ?
C2ib H1c2ib . . 0.9695 ?
C2ib H2c2ib . . 0.9556 ?
C2ib H3c2ib . . 0.9519 ?
C3ib C1ib . . 1.45(4) ?
C3ib H1c3ib . . 0.9658 ?
C3ib H2c3ib . . 0.9552 ?
C3ib H3c3ib . . 0.9555 ?
C1ib H1c1ib . . 0.956 ?
O1ic O1ic . 6_556 0.18(12) ?
O1ic O1i'c . . 0.38(7) ?
O1ic O1i'c . 6_556 0.36(5) ?
O1ic C1ic . . 1.52(6) ?
O1ic C1ic . 6_556 1.53(6) ?
O1i'c O1i'c . 6_556 0.12(17) ?
O1i'c C1ic . . 1.35(7) ?
O1i'c C1ic . 6_556 1.35(7) ?
C2ic C3ic . 6_556 0.15(17) ?
C2ic C1ic . 6_556 1.54(18) ?
C2ic H1c2ic . . 0.9518 ?
C2ic H2c2ic . . 0.9687 ?
C2ic H3c2ic . . 0.9479 ?
C2ic H2c3ic . 6_556 0.9361 ?
C2ic H3c3ic . 6_556 0.83 ?
C3ic C1ic . . 1.46(18) ?
C3ic C1ic . 6_556 1.51(18) ?
C3ic H2c2ic . 6_556 0.9981 ?
C3ic H3c2ic . 6_556 0.8842 ?
C3ic H1c3ic . . 0.9667 ?
C3ic H2c3ic . . 0.9532 ?
C3ic H3c3ic . . 0.9527 ?
C1ic C1ic . 6_556 0.06(17) ?
C1ic H1c1ic . . 0.9544 ?
C1ic H1c1ic . 6_556 0.9525 ?
H1c2ic H3c3ic . 6_556 0.2366 ?
H2c2ic H2c3ic . 6_556 0.0935 ?
H3c2ic H1c3ic . 6_556 0.2553 ?
H1c1ic H1c1ic . 6_556 0.0633 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1i'a O1ia C1ia . . . 58(6) ?
O1ia O1i'a C1ia . . . 108(6) ?
H1c2ia C2ia H2c2ia . . . 109.11 ?
H1c2ia C2ia H3c2ia . . . 110.18 ?
H2c2ia C2ia H3c2ia . . . 109.63 ?
C1ia C3ia H1c3ia . . . 109.75 ?
C1ia C3ia H2c3ia . . . 110.59 ?
C1ia C3ia H3c3ia . . . 108.87 ?
H1c3ia C3ia H2c3ia . . . 109.97 ?
H1c3ia C3ia H3c3ia . . . 108.62 ?
H2c3ia C3ia H3c3ia . . . 109 ?
O1ia C1ia O1i'a . . . 14.2(16) ?
O1ia C1ia C3ia . . . 106.0(16) ?
O1ia C1ia H1c1ia . . . 113.77 ?
O1i'a C1ia C3ia . . . 117(2) ?
O1i'a C1ia H1c1ia . . . 100.61 ?
C3ia C1ia H1c1ia . . . 109.36 ?
O1i'b O1ib C1ib . . . 56(6) ?
O1ib O1i'b C1ib . . . 110(7) ?
H1c2ib C2ib H2c2ib . . . 109.04 ?
H1c2ib C2ib H3c2ib . . . 109.35 ?
H2c2ib C2ib H3c2ib . . . 110.54 ?
C1ib C3ib H1c3ib . . . 108.85 ?
C1ib C3ib H2c3ib . . . 109.29 ?
C1ib C3ib H3c3ib . . . 109.66 ?
H1c3ib C3ib H2c3ib . . . 109.38 ?
H1c3ib C3ib H3c3ib . . . 109.36 ?
H2c3ib C3ib H3c3ib . . . 110.27 ?
O1ib C1ib O1i'b . . . 13.6(15) ?
O1ib C1ib C3ib . . . 105(2) ?
O1ib C1ib H1c1ib . . . 113.06 ?
O1i'b C1ib C3ib . . . 116(3) ?
O1i'b C1ib H1c1ib . . . 100.65 ?
C3ib C1ib H1c1ib . . . 110.94 ?
O1ic O1ic O1i'c 6_556 . . 70(20) ?
O1ic O1ic O1i'c 6_556 . 6_556 90(30) ?
O1ic O1ic C1ic 6_556 . . 88(10) ?
O1ic O1ic C1ic 6_556 . 6_556 86(10) ?
O1i'c O1ic O1i'c . . 6_556 20(30) ?
O1i'c O1ic C1ic . . . 57(8) ?
O1i'c O1ic C1ic . . 6_556 56(8) ?
O1i'c O1ic C1ic 6_556 . . 55(7) ?
O1i'c O1ic C1ic 6_556 . 6_556 55(7) ?
C1ic O1ic C1ic . . 6_556 2(6) ?
O1ic O1i'c O1ic . . 6_556 27(19) ?
O1ic O1i'c O1i'c . . 6_556 70(30) ?
O1ic O1i'c C1ic . . . 109(10) ?
O1ic O1i'c C1ic . . 6_556 110(10) ?
O1ic O1i'c O1i'c 6_556 . 6_556 90(40) ?
O1ic O1i'c C1ic 6_556 . . 113(8) ?
O1ic O1i'c C1ic 6_556 . 6_556 113(8) ?
O1i'c O1i'c C1ic 6_556 . . 90(30) ?
O1i'c O1i'c C1ic 6_556 . 6_556 90(30) ?
C1ic O1i'c C1ic . . 6_556 2(7) ?
C3ic C2ic C1ic 6_556 . 6_556 60(80) ?
C3ic C2ic H1c2ic 6_556 . . 153.26 ?
C3ic C2ic H2c2ic 6_556 . . 97.08 ?
C3ic C2ic H3c2ic 6_556 . . 60.57 ?
C3ic C2ic H2c3ic 6_556 . 6_556 92.09 ?
C3ic C2ic H3c3ic 6_556 . 6_556 142.66 ?
C1ic C2ic H1c2ic 6_556 . . 110.09 ?
C1ic C2ic H2c2ic 6_556 . . 108.48 ?
C1ic C2ic H3c2ic 6_556 . . 107.79 ?
C1ic C2ic H2c3ic 6_556 . 6_556 104.28 ?
C1ic C2ic H3c3ic 6_556 . 6_556 110.89 ?
H1c2ic C2ic H2c2ic . . . 109.43 ?
H1c2ic C2ic H3c2ic . . . 111.23 ?
H1c2ic C2ic H2c3ic . . 6_556 114.3 ?
H1c2ic C2ic H3c3ic . . 6_556 13.1 ?
H2c2ic C2ic H3c2ic . . . 109.76 ?
H2c2ic C2ic H2c3ic . . 6_556 5.27 ?
H2c2ic C2ic H3c3ic . . 6_556 119.93 ?
H3c2ic C2ic H2c3ic . . 6_556 108.75 ?
H3c2ic C2ic H3c3ic . . 6_556 99.14 ?
H2c3ic C2ic H3c3ic 6_556 . 6_556 125.05 ?
C2ic C3ic C1ic 6_556 . . 120(90) ?
C2ic C3ic C1ic 6_556 . 6_556 120(90) ?
C2ic C3ic H2c2ic 6_556 . 6_556 74.4 ?
C2ic C3ic H3c2ic 6_556 . 6_556 111 ?
C2ic C3ic H1c3ic 6_556 . . 125.53 ?
C2ic C3ic H2c3ic 6_556 . . 78.93 ?
C2ic C3ic H3c3ic 6_556 . . 31.9 ?
C1ic C3ic C1ic . . 6_556 1(5) ?
C1ic C3ic H2c2ic . . 6_556 112.64 ?
C1ic C3ic H3c2ic . . 6_556 118.76 ?
C1ic C3ic H1c3ic . . . 108.53 ?
C1ic C3ic H2c3ic . . . 109.15 ?
C1ic C3ic H3c3ic . . . 109.47 ?
C1ic C3ic H2c2ic 6_556 . 6_556 111.96 ?
C1ic C3ic H3c2ic 6_556 . 6_556 119.94 ?
C1ic C3ic H1c3ic 6_556 . . 109.72 ?
C1ic C3ic H2c3ic 6_556 . . 108.53 ?
C1ic C3ic H3c3ic 6_556 . . 108.91 ?
H2c2ic C3ic H3c2ic 6_556 . 6_556 112.65 ?
H2c2ic C3ic H1c3ic 6_556 . . 110.59 ?
H2c2ic C3ic H2c3ic 6_556 . . 4.82 ?
H2c2ic C3ic H3c3ic 6_556 . . 106.05 ?
H3c2ic C3ic H1c3ic 6_556 . . 15.01 ?
H3c2ic C3ic H2c3ic 6_556 . . 112.85 ?
H3c2ic C3ic H3c3ic 6_556 . . 95.03 ?
H1c3ic C3ic H2c3ic . . . 109.47 ?
H1c3ic C3ic H3c3ic . . . 109.52 ?
H2c3ic C3ic H3c3ic . . . 110.67 ?
O1ic C1ic O1ic . . 6_556 7(5) ?
O1ic C1ic O1i'c . . . 14(3) ?
O1ic C1ic O1i'c . . 6_556 12(2) ?
O1ic C1ic C2ic . . 6_556 105(8) ?
O1ic C1ic C3ic . . . 105(8) ?
O1ic C1ic C3ic . . 6_556 109(8) ?
O1ic C1ic C1ic . . 6_556 90(80) ?
O1ic C1ic H1c1ic . . . 113.66 ?
O1ic C1ic H1c1ic . . 6_556 113.55 ?
O1ic C1ic O1i'c 6_556 . . 12(2) ?
O1ic C1ic O1i'c 6_556 . 6_556 14(3) ?
O1ic C1ic C2ic 6_556 . 6_556 111(8) ?
O1ic C1ic C3ic 6_556 . . 111(8) ?
O1ic C1ic C3ic 6_556 . 6_556 103(8) ?
O1ic C1ic C1ic 6_556 . 6_556 90(80) ?
O1ic C1ic H1c1ic 6_556 . . 113.14 ?
O1ic C1ic H1c1ic 6_556 . 6_556 113.51 ?
O1i'c C1ic O1i'c . . 6_556 5(7) ?
O1i'c C1ic C2ic . . 6_556 117(9) ?
O1i'c C1ic C3ic . . . 116(9) ?
O1i'c C1ic C3ic . . 6_556 108(9) ?
O1i'c C1ic C1ic . . 6_556 90(80) ?
O1i'c C1ic H1c1ic . . . 100.88 ?
O1i'c C1ic H1c1ic . . 6_556 101.16 ?
O1i'c C1ic C2ic 6_556 . 6_556 112(9) ?
O1i'c C1ic C3ic 6_556 . . 111(10) ?
O1i'c C1ic C3ic 6_556 . 6_556 113(9) ?
O1i'c C1ic C1ic 6_556 . 6_556 90(80) ?
O1i'c C1ic H1c1ic 6_556 . . 101.23 ?
O1i'c C1ic H1c1ic 6_556 . 6_556 101.17 ?
C2ic C1ic C3ic 6_556 . . 5(7) ?
C2ic C1ic C3ic 6_556 . 6_556 112(8) ?
C2ic C1ic C1ic 6_556 . 6_556 140(100) ?
C2ic C1ic H1c1ic 6_556 . . 114.41 ?
C2ic C1ic H1c1ic 6_556 . 6_556 111.16 ?
C3ic C1ic C3ic . . 6_556 116(9) ?
C3ic C1ic C1ic . . 6_556 150(100) ?
C3ic C1ic H1c1ic . . . 110.44 ?
C3ic C1ic H1c1ic . . 6_556 107.09 ?
C3ic C1ic C1ic 6_556 . 6_556 30(90) ?
C3ic C1ic H1c1ic 6_556 . . 103.36 ?
C3ic C1ic H1c1ic 6_556 . 6_556 106.75 ?
C1ic C1ic H1c1ic 6_556 . . 86.34 ?
C1ic C1ic H1c1ic 6_556 . 6_556 90.14 ?
H1c1ic C1ic H1c1ic . . 6_556 3.8 ?
C2ic H1c2ic H3c3ic . . 6_556 52.69 ?
C2ic H2c2ic C3ic . . 6_556 8.52 ?
C2ic H2c2ic H2c3ic . . 6_556 67 ?
C3ic H2c2ic H2c3ic 6_556 . 6_556 58.97 ?
C2ic H3c2ic C3ic . . 6_556 8.44 ?
C2ic H3c2ic H1c3ic . . 6_556 109.37 ?
C3ic H3c2ic H1c3ic 6_556 . 6_556 101.18 ?
C3ic H1c3ic H3c2ic . . 6_556 63.81 ?
C2ic H2c3ic C3ic 6_556 . . 8.99 ?
C2ic H2c3ic H2c2ic 6_556 . 6_556 107.72 ?
C3ic H2c3ic H2c2ic . . 6_556 116.22 ?
C2ic H3c3ic C3ic 6_556 . . 5.44 ?
C2ic H3c3ic H1c2ic 6_556 . 6_556 114.2 ?
C3ic H3c3ic H1c2ic . . 6_556 118.87 ?
C1ic H1c1ic C1ic . . 6_556 3.53 ?
C1ic H1c1ic H1c1ic . . 6_556 86.34 ?
C1ic H1c1ic H1c1ic 6_556 . 6_556 89.86 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1840572'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C200 H184 Cl18 Np38 O112'
_chemical_formula_weight         14025.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,-y,-z
6 x,y,-z
7 y,-x,-z
8 -y,x,-z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -y+1/2,x+1/2,z+1/2
12 y+1/2,-x+1/2,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y+1/2,-z+1/2
15 y+1/2,-x+1/2,-z+1/2
16 -y+1/2,x+1/2,-z+1/2

_cell_length_a                   21.9347(10)
_cell_length_b                   21.9347(10)
_cell_length_c                   29.8559(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14364.6(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    512
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.37
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.2427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             12240

_exptl_absorpt_coefficient_mu    13.852
_exptl_crystal_description       octahedral
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.040
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            brown
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2014/5'
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen loop'

_diffrn_reflns_number            165896
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             7528
_reflns_number_gt                4746
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_gt          0.0843
_refine_ls_R_factor_all          0.0985
_refine_ls_wR_factor_ref         0.0876
_refine_ls_goodness_of_fit_ref   3.63
_refine_ls_goodness_of_fit_gt    4.43
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         7528
_refine_ls_number_parameters     193
_refine_ls_number_restraints     12
_refine_ls_number_constraints    52
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0221
_refine_ls_shift/su_mean         0.0026
_refine_diff_density_max         9.88
_refine_diff_density_min         -3.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Np -11.4937 4.1493 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
C1t . C2t . 1.54 0.05
C2t . C3t . 1.54 0.05
C3t . C4t . 1.54 0.05
C1t . O1t . 1.44 0.05
C1t . C3t . 2.38 0.05
O1t . C2t . 2.38 0.05
O1t . C3t . 2.38 0.05

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C1t . O1t . C4t . 109.47 0.05
C1t . C2t . C3t . 101.5 0.05
C2t . C3t . C4t . 101.5 0.05
C2t . C1t . O1t . 106.4 0.05
C3t . C4t . O1t . 106.4 0.05

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Np1 Np 0.62372(3) 0.49347(3) 0.5 Uani 0.0097(2) 8 1 d . . .
Np2 Np 0.5 0.5 0.59121(3) Uani 0.0094(3) 4 1 d . . .
Np3 Np 0.61716(3) 0.36832(3) 0.59190(2) Uani 0.01662(19) 16 1 d . . .
Np4 Np 0.48541(3) 0.25740(3) 0.59299(2) Uani 0.0230(2) 16 1 d . . .
Np5 Np 0.61464(4) 0.25150(4) 0.5 Uani 0.0232(3) 8 1 d . . .
Np6 Np 0.73479(4) 0.36098(4) 0.5 Uani 0.0221(3) 8 1 d . . .
Np7 Np 0.49086(3) 0.37445(3) 0.67940(2) Uani 0.0231(2) 16 1 d . . .
Cl1 Cl 0.5 0.5 0.7197(3) Uani 0.032(2) 4 1 d . . .
Cl2 Cl 0.4841(2) 0.1991(2) 0.5 Uani 0.0273(18) 8 1 d . . .
Cl3 Cl 0.80568(17) 0.37406(18) 0.57811(15) Uani 0.0341(14) 16 1 d . . .
Cl4 Cl 0.5936(16) 0.1632(15) 0.5611(11) Uiso 0.280(16) 16 0.5 d . . .
O1f O 0.5658(3) 0.5585(3) 0.5457(3) Uiso 0.010(2) 16 1 d . . .
O2f O 0.6833(4) 0.4288(4) 0.4547(3) Uiso 0.019(2) 16 1 d . . .
O3f O 0.4348(4) 0.4436(4) 0.6362(3) Uani 0.020(3) 16 1 d . . .
O4f O 0.4303(5) 0.3229(4) 0.6339(3) Uani 0.028(4) 16 1 d . . .
O5f O 0.6730(4) 0.3089(4) 0.4562(3) Uani 0.026(3) 16 1 d . . .
O6f O 0.5516(4) 0.3095(4) 0.5460(3) Uani 0.021(3) 16 1 d . . .
O7f O 0.5482(5) 0.3125(5) 0.6351(3) Uani 0.034(4) 16 1 d . . .
O1a O 0.4806(4) 0.2767(4) 0.7136(3) Uiso 0.0385(19) 16 1 d . . .
O2a O 0.4715(7) 0.2068(6) 0.6618(5) Uiso 0.0415(19) 16 1 d . . .
C1a C 0.4672(8) 0.2250(7) 0.7015(5) Uiso 0.037(3) 16 1 d . . .
C2a C 0.4428(8) 0.1790(7) 0.7350(6) Uiso 0.043(3) 16 1 d . . .
C3a C 0.4219(10) 0.1256(9) 0.7200(8) Uiso 0.091(5) 16 1 d . . .
C4a C 0.3997(12) 0.0817(11) 0.7547(9) Uiso 0.126(7) 16 1 d . . .
C5a C 0.3976(11) 0.0987(11) 0.7980(9) Uiso 0.117(7) 16 1 d . . .
C6a C 0.4175(10) 0.1532(10) 0.8117(8) Uiso 0.094(5) 16 1 d . . .
C7a C 0.4411(8) 0.1964(8) 0.7787(6) Uiso 0.063(4) 16 1 d . . .
H1c3a H 0.421096 0.115819 0.68867 Uiso 0.1093 16 1 d . . .
H1c4a H 0.386888 0.041535 0.746098 Uiso 0.1518 16 1 d . . .
H1c5a H 0.381387 0.070756 0.819716 Uiso 0.1403 16 1 d . . .
H1c6a H 0.416379 0.163804 0.842871 Uiso 0.1132 16 1 d . . .
H1c7a H 0.454923 0.236046 0.787688 Uiso 0.076 16 1 d . . .
O1b O 0.7114(16) 0.202(4) 0.4962(11) Uiso 0.0385(19) 16 0.5 d . . .
O2b O 0.787(4) 0.2661(16) 0.4959(13) Uiso 0.0415(19) 16 0.5 d . . .
C1b C 0.766(2) 0.213(2) 0.4994(10) Uiso 0.037(3) 16 0.5 d . . .
C2b C 0.8120(9) 0.1628(9) 0.5071(8) Uiso 0.043(3) 16 0.5 d . . .
C3b C 0.8714(14) 0.176(2) 0.5051(11) Uiso 0.091(5) 16 0.5 d . . .
C4b C 0.9144(17) 0.125(4) 0.5140(13) Uiso 0.126(7) 16 0.5 d . . .
C5b C 0.893(4) 0.068(4) 0.5203(15) Uiso 0.117(7) 16 0.5 d . . .
C6b C 0.833(4) 0.0560(16) 0.5209(14) Uiso 0.094(5) 16 0.5 d . . .
C7b C 0.790(3) 0.1056(13) 0.5136(10) Uiso 0.063(4) 16 0.5 d . . .
H1c3b H 0.885696 0.216328 0.498415 Uiso 0.1093 16 0.5 d . . .
H1c4b H 0.957525 0.131963 0.51519 Uiso 0.1518 16 0.5 d . . .
H1c5b H 0.920923 0.034878 0.524475 Uiso 0.1403 16 0.5 d . . .
H1c6b H 0.818531 0.015217 0.526104 Uiso 0.1132 16 0.5 d . . .
H1c7b H 0.746546 0.09806 0.513351 Uiso 0.076 16 0.5 d . . .
O1c O 0.5856(8) 0.3853(8) 0.7200(4) Uiso 0.0385(19) 16 1 d . . .
O2c O 0.6219(10) 0.4601(8) 0.7604(6) Uiso 0.0415(19) 16 1 d . . .
C1c C 0.6037(9) 0.4063(9) 0.7557(5) Uiso 0.037(3) 16 1 d . . .
C2c C 0.6061(9) 0.3666(8) 0.7972(5) Uiso 0.043(3) 16 1 d . . .
C3c C 0.6326(11) 0.3884(11) 0.8342(7) Uiso 0.091(5) 16 1 d . . .
C4c C 0.6323(13) 0.3475(14) 0.8743(9) Uiso 0.126(7) 16 1 d . . .
C5c C 0.6100(14) 0.2905(13) 0.8709(9) Uiso 0.117(7) 16 1 d . . .
C6c C 0.5852(12) 0.2696(11) 0.8330(8) Uiso 0.094(5) 16 1 d . . .
C7c C 0.5833(10) 0.3090(9) 0.7936(7) Uiso 0.063(4) 16 1 d . . .
H1c3c H 0.650777 0.428155 0.834999 Uiso 0.1093 16 1 d . . .
H1c4c H 0.64801 0.361925 0.902351 Uiso 0.1518 16 1 d . . .
H1c5c H 0.611985 0.264128 0.896527 Uiso 0.1403 16 1 d . . .
H1c6c H 0.568873 0.229035 0.831701 Uiso 0.1132 16 1 d . . .
H1c7c H 0.566389 0.294752 0.765901 Uiso 0.076 16 1 d . . .
O1d O 0.594(4) 0.1939(17) 0.5776(10) Uiso 0.0385(19) 16 0.5 d . . .
O2d O 0.5098(19) 0.144(4) 0.5898(10) Uiso 0.0415(19) 16 0.5 d . . .
C1d C 0.566(2) 0.1461(19) 0.5809(9) Uiso 0.037(3) 16 0.5 d . . .
C2d C 0.5973(10) 0.0853(9) 0.5748(7) Uiso 0.043(3) 16 0.5 d . . .
C3d C 0.567(2) 0.0341(14) 0.5837(10) Uiso 0.091(5) 16 0.5 d . . .
C4d C 0.600(4) -0.0245(19) 0.5762(13) Uiso 0.126(7) 16 0.5 d . . .
C5d C 0.659(3) -0.024(3) 0.5642(13) Uiso 0.117(7) 16 0.5 d . . .
C6d C 0.6889(19) 0.029(4) 0.5567(11) Uiso 0.094(5) 16 0.5 d . . .
C7d C 0.6571(15) 0.086(2) 0.5626(9) Uiso 0.063(4) 16 0.5 d . . .
H1c3d H 0.52527 0.034873 0.594372 Uiso 0.1093 16 0.5 d . . .
H1c4d H 0.579123 -0.062666 0.579971 Uiso 0.1518 16 0.5 d . . .
H1c5d H 0.680392 -0.061536 0.56098 Uiso 0.1403 16 0.5 d . . .
H1c6d H 0.730873 0.027878 0.547585 Uiso 0.1132 16 0.5 d . . .
H1c7d H 0.677813 0.124487 0.557908 Uiso 0.076 16 0.5 d . . .
O1t O 0.6782(6) 0.2989(8) 0.6429(5) Uiso 0.1 16 1 d . . .
C1t C 0.7212(12) 0.3209(12) 0.6776(10) Uiso 0.1 16 1 d . . .
C2t C 0.7702(13) 0.2705(14) 0.6830(10) Uiso 0.1 16 1 d . . .
C3t C 0.7378(13) 0.2192(13) 0.6718(11) Uiso 0.1 16 1 d . . .
C4t C 0.6923(12) 0.2458(12) 0.6316(9) Uiso 0.1 16 1 d . . .
H1c1t H 0.740228 0.357872 0.667535 Uiso 0.12 16 1 d . . .
H2c1t H 0.699858 0.326192 0.705379 Uiso 0.12 16 1 d . . .
H1c2t H 0.78242 0.268135 0.713876 Uiso 0.12 16 1 d . . .
H2c2t H 0.802186 0.276856 0.661575 Uiso 0.12 16 1 d . . .
H1c3t H 0.764961 0.189292 0.659416 Uiso 0.12 16 1 d . . .
H2c3t H 0.713655 0.206466 0.696942 Uiso 0.12 16 1 d . . .
H1c4t H 0.656178 0.221133 0.630055 Uiso 0.12 16 1 d . . .
H2c4t H 0.714094 0.246787 0.603781 Uiso 0.12 16 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl4 O1d . . 0.85(5) ?
Cl4 C1d . . 0.93(5) ?
O1a C1a . . 1.226(18) ?
O2a C1a . . 1.25(2) ?
C1a C2a . . 1.52(2) ?
C2a C3a . . 1.33(3) ?
C2a C7a . . 1.36(3) ?
C3a C4a . . 1.49(3) ?
C3a H1c3a . . 0.9599 ?
C4a C5a . . 1.35(4) ?
C4a H1c4a . . 0.9677 ?
C5a C6a . . 1.33(3) ?
C5a H1c5a . . 0.968 ?
C6a C7a . . 1.46(3) ?
C6a H1c6a . . 0.961 ?
C7a H1c7a . . 0.9593 ?
O1b O1b . 6_556 0.24(4) ?
O1b C1b . . 1.23(6) ?
O1b C1b . 6_556 1.24(6) ?
O2b O2b . 6_556 0.24(4) ?
O2b C1b . . 1.25(7) ?
O2b C1b . 6_556 1.26(7) ?
C1b C1b . 6_556 0.06(4) ?
C1b C2b . . 1.51(5) ?
C1b C2b . 6_556 1.50(5) ?
C2b C2b . 6_556 0.42(3) ?
C2b C3b . . 1.33(3) ?
C2b C3b . 6_556 1.37(3) ?
C2b C7b . . 1.35(4) ?
C2b C7b . 6_556 1.48(4) ?
C3b C3b . 6_556 0.30(4) ?
C3b C4b . . 1.49(8) ?
C3b C4b . 6_556 1.57(8) ?
C3b H1c3b . . 0.9618 ?
C3b H1c3b . 6_556 0.947 ?
C4b C4b . 6_556 0.84(4) ?
C4b C5b . . 1.34(12) ?
C4b H1c4b . . 0.9675 ?
C5b C5b . 6_556 1.19(4) ?
C5b C6b . . 1.34(12) ?
C5b H1c5b . . 0.9596 ?
C6b C6b . 6_556 1.25(4) ?
C6b C7b . . 1.46(8) ?
C6b H1c6b . . 0.9614 ?
C7b C7b . 6_556 0.84(4) ?
C7b H1c7b . . 0.9691 ?
H1c3b H1c3b . 6_556 0.0946 ?
H1c4b H1c4b . 6_556 0.907 ?
H1c7b H1c7b . 6_556 0.7972 ?
O1c C1c . . 1.23(2) ?
O2c C1c . . 1.25(3) ?
C1c C2c . . 1.52(2) ?
C2c C3c . . 1.34(3) ?
C2c C7c . . 1.37(3) ?
C3c C4c . . 1.48(3) ?
C3c H1c3c . . 0.9636 ?
C4c C5c . . 1.34(3) ?
C4c H1c4c . . 0.9581 ?
C5c C6c . . 1.34(3) ?
C5c H1c5c . . 0.9668 ?
C6c C7c . . 1.46(3) ?
C6c H1c6c . . 0.9665 ?
C7c H1c7c . . 0.9562 ?
O1d C1d . . 1.22(7) ?
O2d C1d . . 1.26(6) ?
C1d C2d . . 1.51(5) ?
C2d C3d . . 1.33(4) ?
C2d C7d . . 1.37(3) ?
C3d C4d . . 1.48(6) ?
C3d H1c3d . . 0.9665 ?
C4d C5d . . 1.34(11) ?
C4d H1c4d . . 0.9711 ?
C5d C6d . . 1.35(10) ?
C5d H1c5d . . 0.9519 ?
C6d C7d . . 1.44(9) ?
C6d H1c6d . . 0.9609 ?
C7d H1c7d . . 0.9699 ?
O1t C1t . . 1.49(3) ?
O1t C4t . . 1.25(3) ?
C1t C2t . . 1.54(3) ?
C1t H1c1t . . 0.9642 ?
C1t H2c1t . . 0.9467 ?
C2t C3t . . 1.38(3) ?
C2t H1c2t . . 0.9633 ?
C2t H2c2t . . 0.9613 ?
C3t H1c3t . . 0.9568 ?
C3t H2c3t . . 0.9567 ?
C4t H1c4t . . 0.9576 ?
C4t H2c4t . . 0.9618 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1d Cl4 C1d . . . 87(6) ?
O1a C1a O2a . . . 123.7(15) ?
O1a C1a C2a . . . 120.3(13) ?
O2a C1a C2a . . . 115.9(14) ?
C1a C2a C3a . . . 118.9(17) ?
C1a C2a C7a . . . 117.1(14) ?
C3a C2a C7a . . . 124.0(18) ?
C2a C3a C4a . . . 116(2) ?
C2a C3a H1c3a . . . 122.03 ?
C4a C3a H1c3a . . . 121.83 ?
C3a C4a C5a . . . 120(2) ?
C3a C4a H1c4a . . . 120.02 ?
C5a C4a H1c4a . . . 119.95 ?
C4a C5a C6a . . . 122(2) ?
C4a C5a H1c5a . . . 118.57 ?
C6a C5a H1c5a . . . 119.28 ?
C5a C6a C7a . . . 119(2) ?
C5a C6a H1c6a . . . 120.41 ?
C7a C6a H1c6a . . . 120.35 ?
C2a C7a C6a . . . 118.3(17) ?
C2a C7a H1c7a . . . 120.94 ?
C6a C7a H1c7a . . . 120.78 ?
O1b O1b C1b 6_556 . . 86(16) ?
O1b O1b C1b 6_556 . 6_556 83(16) ?
C1b O1b C1b . . 6_556 3(2) ?
O2b O2b C1b 6_556 . . 86(18) ?
O2b O2b C1b 6_556 . 6_556 83(18) ?
C1b O2b C1b . . 6_556 2.7(19) ?
O1b C1b O1b . . 6_556 11(2) ?
O1b C1b O2b . . . 122(7) ?
O1b C1b O2b . . 6_556 123(7) ?
O1b C1b C1b . . 6_556 90(60) ?
O1b C1b C2b . . . 121(5) ?
O1b C1b C2b . . 6_556 120(5) ?
O1b C1b O2b 6_556 . . 123(7) ?
O1b C1b O2b 6_556 . 6_556 121(6) ?
O1b C1b C1b 6_556 . 6_556 80(60) ?
O1b C1b C2b 6_556 . . 119(5) ?
O1b C1b C2b 6_556 . 6_556 122(5) ?
O2b C1b O2b . . 6_556 11(2) ?
O2b C1b C1b . . 6_556 90(60) ?
O2b C1b C2b . . . 116(5) ?
O2b C1b C2b . . 6_556 115(5) ?
O2b C1b C1b 6_556 . 6_556 80(60) ?
O2b C1b C2b 6_556 . . 114(5) ?
O2b C1b C2b 6_556 . 6_556 116(5) ?
C1b C1b C2b 6_556 . . 80(60) ?
C1b C1b C2b 6_556 . 6_556 100(60) ?
C2b C1b C2b . . 6_556 16.2(14) ?
C1b C2b C1b . . 6_556 2.2(16) ?
C1b C2b C2b . . 6_556 81(4) ?
C1b C2b C3b . . . 119(3) ?
C1b C2b C3b . . 6_556 116(3) ?
C1b C2b C7b . . . 117(3) ?
C1b C2b C7b . . 6_556 109(3) ?
C1b C2b C2b 6_556 . 6_556 83(4) ?
C1b C2b C3b 6_556 . . 119(3) ?
C1b C2b C3b 6_556 . 6_556 116(3) ?
C1b C2b C7b 6_556 . . 117(3) ?
C1b C2b C7b 6_556 . 6_556 110(3) ?
C2b C2b C3b 6_556 . . 87(4) ?
C2b C2b C3b 6_556 . 6_556 75(4) ?
C2b C2b C7b 6_556 . . 99(4) ?
C2b C2b C7b 6_556 . 6_556 65(4) ?
C3b C2b C3b . . 6_556 12.5(18) ?
C3b C2b C7b . . . 124(4) ?
C3b C2b C7b . . 6_556 119(3) ?
C3b C2b C7b 6_556 . . 125(3) ?
C3b C2b C7b 6_556 . 6_556 112(3) ?
C7b C2b C7b . . 6_556 34.0(18) ?
C2b C3b C2b . . 6_556 17.9(15) ?
C2b C3b C3b . . 6_556 93(7) ?
C2b C3b C4b . . . 116(4) ?
C2b C3b C4b . . 6_556 117(4) ?
C2b C3b H1c3b . . . 122.48 ?
C2b C3b H1c3b . . 6_556 122.72 ?
C2b C3b C3b 6_556 . 6_556 75(6) ?
C2b C3b C4b 6_556 . . 119(4) ?
C2b C3b C4b 6_556 . 6_556 109(3) ?
C2b C3b H1c3b 6_556 . . 117.1 ?
C2b C3b H1c3b 6_556 . 6_556 119.27 ?
C3b C3b C4b 6_556 . . 100(10) ?
C3b C3b C4b 6_556 . 6_556 69(10) ?
C3b C3b H1c3b 6_556 . . 78.21 ?
C3b C3b H1c3b 6_556 . 6_556 83.82 ?
C4b C3b C4b . . 6_556 32(2) ?
C4b C3b H1c3b . . . 121.07 ?
C4b C3b H1c3b . . 6_556 120.4 ?
C4b C3b H1c3b 6_556 . . 112.35 ?
C4b C3b H1c3b 6_556 . 6_556 114.98 ?
H1c3b C3b H1c3b . . 6_556 5.61 ?
C3b C4b C3b . . 6_556 10.8(17) ?
C3b C4b C4b . . 6_556 80(7) ?
C3b C4b C5b . . . 120(5) ?
C3b C4b H1c4b . . . 120.9 ?
C3b C4b C4b 6_556 . 6_556 69(7) ?
C3b C4b C5b 6_556 . . 120(5) ?
C3b C4b H1c4b 6_556 . . 119.59 ?
C4b C4b C5b 6_556 . . 98(9) ?
C4b C4b H1c4b 6_556 . . 92.11 ?
C5b C4b H1c4b . . . 118.69 ?
C4b C5b C5b . . 6_556 82(6) ?
C4b C5b C6b . . . 121(7) ?
C4b C5b H1c5b . . . 120.26 ?
C5b C5b C6b 6_556 . . 91(6) ?
C5b C5b H1c5b 6_556 . . 98 ?
C6b C5b H1c5b . . . 118.31 ?
C5b C6b C6b . . 6_556 89(6) ?
C5b C6b C7b . . . 119(5) ?
C5b C6b H1c6b . . . 120.64 ?
C6b C6b C7b 6_556 . . 82(4) ?
C6b C6b H1c6b 6_556 . . 99.12 ?
C7b C6b H1c6b . . . 120.52 ?
C2b C7b C2b . . 6_556 16.5(14) ?
C2b C7b C6b . . . 119(5) ?
C2b C7b C7b . . 6_556 81(3) ?
C2b C7b H1c7b . . . 120.91 ?
C2b C7b C6b 6_556 . . 119(5) ?
C2b C7b C7b 6_556 . 6_556 65(3) ?
C2b C7b H1c7b 6_556 . . 117.67 ?
C6b C7b C7b . . 6_556 98(5) ?
C6b C7b H1c7b . . . 120.18 ?
C7b C7b H1c7b 6_556 . . 88.85 ?
C3b H1c3b C3b . . 6_556 17.98 ?
C3b H1c3b H1c3b . . 6_556 78.21 ?
C3b H1c3b H1c3b 6_556 . 6_556 96.18 ?
C4b H1c4b H1c4b . . 6_556 87.89 ?
C7b H1c7b H1c7b . . 6_556 91.15 ?
O1c C1c O2c . . . 123.6(18) ?
O1c C1c C2c . . . 120.4(18) ?
O2c C1c C2c . . . 116.0(15) ?
C1c C2c C3c . . . 119.3(17) ?
C1c C2c C7c . . . 117.0(16) ?
C3c C2c C7c . . . 123.6(18) ?
C2c C3c C4c . . . 116.9(19) ?
C2c C3c H1c3c . . . 121.32 ?
C4c C3c H1c3c . . . 121.76 ?
C3c C4c C5c . . . 120(2) ?
C3c C4c H1c4c . . . 120.74 ?
C5c C4c H1c4c . . . 119.62 ?
C4c C5c C6c . . . 122(2) ?
C4c C5c H1c5c . . . 119.42 ?
C6c C5c H1c5c . . . 118.52 ?
C5c C6c C7c . . . 120(2) ?
C5c C6c H1c6c . . . 120.24 ?
C7c C6c H1c6c . . . 120.21 ?
C2c C7c C6c . . . 118.0(18) ?
C2c C7c H1c7c . . . 120.79 ?
C6c C7c H1c7c . . . 121.23 ?
Cl4 O1d C1d . . . 50(4) ?
Cl4 C1d O1d . . . 44(3) ?
Cl4 C1d O2d . . . 143(5) ?
Cl4 C1d C2d . . . 89(4) ?
O1d C1d O2d . . . 122(6) ?
O1d C1d C2d . . . 122(5) ?
O2d C1d C2d . . . 116(5) ?
C1d C2d C3d . . . 120(3) ?
C1d C2d C7d . . . 117(3) ?
C3d C2d C7d . . . 123(3) ?
C2d C3d C4d . . . 117(4) ?
C2d C3d H1c3d . . . 121.14 ?
C4d C3d H1c3d . . . 122.06 ?
C3d C4d C5d . . . 121(5) ?
C3d C4d H1c4d . . . 119.96 ?
C5d C4d H1c4d . . . 119.15 ?
C4d C5d C6d . . . 121(6) ?
C4d C5d H1c5d . . . 120.02 ?
C6d C5d H1c5d . . . 119.28 ?
C5d C6d C7d . . . 119(4) ?
C5d C6d H1c6d . . . 119.24 ?
C7d C6d H1c6d . . . 121.39 ?
C2d C7d C6d . . . 119(4) ?
C2d C7d H1c7d . . . 120.13 ?
C6d C7d H1c7d . . . 120.55 ?
C1t O1t C4t . . . 109.9(17) ?
O1t C1t C2t . . . 106.0(19) ?
O1t C1t H1c1t . . . 108.72 ?
O1t C1t H2c1t . . . 109.77 ?
C2t C1t H1c1t . . . 108.84 ?
C2t C1t H2c1t . . . 110.07 ?
H1c1t C1t H2c1t . . . 113.15 ?
C1t C2t C3t . . . 102.1(19) ?
C1t C2t H1c2t . . . 109.63 ?
C1t C2t H2c2t . . . 110.63 ?
C3t C2t H1c2t . . . 108.54 ?
C3t C2t H2c2t . . . 109.02 ?
H1c2t C2t H2c2t . . . 115.96 ?
C2t C3t H1c3t . . . 110.01 ?
C2t C3t H2c3t . . . 109.66 ?
H1c3t C3t H2c3t . . . 117.06 ?
O1t C4t H1c4t . . . 110.13 ?
O1t C4t H2c4t . . . 109.85 ?
H1c4t C4t H2c4t . . . 112.46 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3a H1c3a O2a . . . 0.96 2.42 2.71(3) 97.43 ?
C7a H1c7a O1a . . . 0.96 2.45 2.76(2) 98.63 ?
C3b H1c3b O2b . . . 0.96 2.42 2.71(8) 96.90 ?
C3b H1c3b O2b . . 6_556 0.96 2.43 2.70(8) 95.73 ?
C3b H1c3b O2b 6_556 . . 0.95 2.42 2.70(8) 96.47 ?
C3b H1c3b O2b 6_556 . 6_556 0.95 2.43 2.71(8) 97.07 ?
C4b H1c4b C5b . . 4_665 0.97 2.49 3.41(10) 158.17 ?
C4b H1c4b C6b . . 4_665 0.97 2.30 3.25(7) 169.29 ?
C4b H1c4b C5b 6_556 . 4_665 1.30 2.49 3.55(10) 136.64 ?
C4b H1c4b C6b 6_556 . 4_665 1.30 2.30 3.41(7) 141.15 ?
C7b H1c7b O1b . . . 0.97 2.46 2.78(8) 98.58 ?
C7b H1c7b O1b . . 6_556 0.97 2.43 2.74(9) 98.60 ?
C7b H1c7b C6d . . . 0.97 2.36 3.07(8) 129.01 ?
C7b H1c7b C7d . . . 0.97 2.47 3.29(6) 142.20 ?
C7b H1c7b O1b 6_556 . 6_556 1.27 2.43 2.78(8) 92.20 ?
C7b H1c7b C6d 6_556 . . 1.27 2.36 3.50(7) 147.69 ?
C7b H1c7b C7d 6_556 . . 1.27 2.47 3.73(6) 175.87 ?
C3c H1c3c O2c . . . 0.96 2.42 2.72(3) 97.84 ?
C7c H1c7c O1a . . . 0.96 2.48 3.35(2) 152.49 ?
C7c H1c7c O1c . . . 0.96 2.45 2.76(2) 98.82 ?
C3d H1c3d O2d . . . 0.97 2.42 2.72(9) 97.66 ?
C6d H1c6d C6b . . . 0.96 2.46 3.39(9) 163.79 ?
C6d H1c6d C7b . . . 0.96 2.37 3.07(8) 128.90 ?
C7d H1c7d O1b . . 6_556 0.97 2.45 3.31(8) 146.95 ?
C7d H1c7d O1d . . . 0.97 2.46 2.78(7) 98.76 ?
C1ta H1c1ta O4f . . 3_655 0.96 2.33 2.90(3) 116.79 ?
C4ta H1c4ta O1d . . . 0.96 2.15 2.91(7) 135.43 ?
C4ta H2c4ta O5f . . 6_556 0.96 2.42 2.99(3) 117.43 ?


