# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_st24
_database_code_depnum_ccdc_archive 'CCDC 2157349'
loop_
_audit_author_name
_audit_author_address
'Sanehiro Muromachi'
;National Institute of Advanced Industrial Science and Technology (AIST)
Japan
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-21
_audit_creation_method           SHELXL-2016/6

_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C16 H36 N) 0.61(C O2), 33.04(H2 O)'
_chemical_formula_sum            'C16.61 H102.08 Cl N O33.04'
_chemical_formula_weight         900.03
_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'

_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      tetragonal
_space_group_IT_number           84
_space_group_name_H-M_alt        'P 42/m'
_space_group_name_Hall           '-P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'

_cell_length_a                   23.557(3)
_cell_length_b                   23.557(3)
_cell_length_c                   12.4259(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6895.4(19)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2270
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5953
_reflns_number_total             8422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+4.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1A = N1-C1B = N1-C1C = N1-C1D
 1.46 with sigma of 0.02
 C1A-C2A = C2A-C3A = C3A-C4A
 1.53 with sigma of 0.02
 C1A-C3A = C2A-C4A
 2.5 with sigma of 0.02
 N1-C2A = N1-C2B = N1-C2C = N1-C2D
 2.44 with sigma of 0.02
 C1B-C2B = C2B-C3B = C3B-C4B
 1.53 with sigma of 0.02
 C1B-C3B = C2B-C4B
 2.5 with sigma of 0.02
 C1C-C2C = C2C-C3C = C3C-C4C
 1.53 with sigma of 0.02
 C1C-C3C = C2C-C4C
 2.5 with sigma of 0.02
 C1D-C2D = C2D-C3D = C3D-C4D
 1.53 with sigma of 0.02
 C1D-C3D = C2D-C4D
 2.5 with sigma of 0.02
 C1A-C1B = C1A-C1C = C1A-C1D = C1B-C1C = C1B-C1D = C1C-C1D
 2.4 with sigma of 0.02
 N2-C5A = N2-C5B = N2-C5C = N2-C5D
 1.46 with sigma of 0.02
 C5A-C6A = C6A-C7A = C7A-C8A
 1.53 with sigma of 0.02
 C5A-C7A = C6A-C8A
 2.5 with sigma of 0.02
 N2-C6A = N2-C6B = N2-C6C = N2-C6D
 2.44 with sigma of 0.02
 C5B-C6B = C6B-C7B = C7B-C8B
 1.53 with sigma of 0.02
 C5B-C7B = C6B-C8B
 2.5 with sigma of 0.02
 C5C-C6C = C6C-C7C = C7C-C8C
 1.53 with sigma of 0.02
 C5C-C7C = C6C-C8C
 2.5 with sigma of 0.02
 C5D-C6D = C6D-C7D = C7D-C8D
 1.53 with sigma of 0.02
 C5D-C7D = C6D-C8D
 2.5 with sigma of 0.02
 C5A-C5B = C5A-C5C = C5A-C5D = C5B-C5C = C5B-C5D = C5C-C5D
 2.4 with sigma of 0.02
 N22-C5A2 = N22-C5B2 = N22-C5C2 = N22-C5D2
 1.46 with sigma of 0.02
 C5A2-C6A2 = C6A2-C7A2 = C7A2-C8A2
 1.53 with sigma of 0.02
 C5A2-C7A2 = C6A2-C8A2
 2.5 with sigma of 0.02
 N22-C6A2 = N22-C6B2 = N22-C6C2 = N22-C6D2
 2.44 with sigma of 0.02
 C5B2-C6B2 = C6B2-C7B2 = C7B2-C8B2
 1.53 with sigma of 0.02
 C5B2-C7B2 = C6B2-C8B2
 2.5 with sigma of 0.02
 C5C2-C6C2 = C6C2-C7C2 = C7C2-C8C2
 1.53 with sigma of 0.02
 C5C2-C7C2 = C6C2-C8C2
 2.5 with sigma of 0.02
 C5D2-C6D2 = C6D2-C7D2 = C7D2-C8D2
 1.53 with sigma of 0.02
 C5D2-C7D2 = C6D2-C8D2
 2.5 with sigma of 0.02
 C5A2-C5B2 = C5A2-C5C2 = C5A2-C5D2 = C5B2-C5C2 = C5B2-C5D2 = C5C2-C5D2
 2.4 with sigma of 0.02
 C1M-O1M = C1M-O2M
 1.16 with sigma of 0.005
 O1M-O2M
 2.32 with sigma of 0.005
 C1M2-O1M2 = C1M2-O2M2
 1.16 with sigma of 0.005
 O1M2-O2M2
 2.32 with sigma of 0.005
 C1M3-O1M3 = C1M3-O2M3
 1.16 with sigma of 0.005
 O1M3-O2M3
 2.32 with sigma of 0.005
 C1M4-O1M4 = C1M4-O2M4
 1.16 with sigma of 0.005
 O1M4-O2M4
 2.32 with sigma of 0.005
 C1N-O1N = C1N-O2N
 1.16 with sigma of 0.005
 O1N-O2N
 2.32 with sigma of 0.005
 C1N2-O1N2 = C1N2-O2N2
 1.16 with sigma of 0.005
 O1N2-O2N2
 2.32 with sigma of 0.005
 C1N3-O1N3 = C1N3-O2N3
 1.16 with sigma of 0.005
 O1N3-O2N3
 2.32 with sigma of 0.005
 O01-H01A = O01-H01B = O01-H01C
 0.9 with sigma of 0.1
 O03-H03A = O03-H03B = O03-H03C
 0.9 with sigma of 0.1
 O04-H04A = O04-H04B = O04-H04C
 0.9 with sigma of 0.1
 O05-H05A = O05-H05B = O05-H05C
 0.9 with sigma of 0.1
 O06-H06A = O06-H06B = O06-H06C
 0.9 with sigma of 0.1
 O07-H07A = O07-H07B = O07-H07C = O07-H07D
 0.9 with sigma of 0.1
 O08-H08A = O08-H08B = O08-H08C = O08-H08D
 0.9 with sigma of 0.1
 O09-H09A = O09-H09B = O09-H09C = O09-H09D
 0.9 with sigma of 0.1
 O10-H10A = O10-H10B = O10-H10C = O10-H10D
 0.9 with sigma of 0.1
 O11-H11A = O11-H11B = O11-H11C
 0.9 with sigma of 0.1
 O12-H12
 0.9 with sigma of 0.1
 O13-H13A = O13-H13B = O13-H13C = O13-H13D
 0.9 with sigma of 0.1
 O14-H14A = O14-H14B = O14-H14C = O14-H14D
 0.9 with sigma of 0.1
 O15-H15A = O15-H15B = O15-H15C = O15-H15D
 0.9 with sigma of 0.1
 O17-H17A = O17-H17B = O17-H17C
 0.9 with sigma of 0.1
 O18-H18A = O18-H18B = O18-H18C
 0.9 with sigma of 0.1
 O19-H19A = O19-H19B = O19-H19C
 0.9 with sigma of 0.1
 O20-H20A = O20-H20B = O20-H20C = O20-H20D
 0.9 with sigma of 0.1
 O22-H22A = O22-H22B = O22-H22C = O22-H22D
 0.9 with sigma of 0.1
 O23-H23A = O23-H23B
 0.9 with sigma of 0.1
 O24-H24A = O24-H24B
 0.9 with sigma of 0.1
 O25-H25A = O25-H25B
 0.9 with sigma of 0.1
 O1A-H1A
 0.9 with sigma of 0.1
 OCL2-H2
 0.9 with sigma of 0.1
 OCL4-HCLA = OCL4-HCLB
 0.9 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B) = Uanis(C1C) = Uanis(C1D)
Uanis(C2A) = Uanis(C2B) = Uanis(C2C) = Uanis(C2D)
Uanis(C3A) = Uanis(C3B) = Uanis(C3C) = Uanis(C3D)
Uanis(C4A) = Uanis(C4B) = Uanis(C4C) = Uanis(C4D)
Uiso(N2) = Uiso(N22)
Uiso(C5A) = Uiso(C5B) = Uiso(C5C) = Uiso(C5D) = Uiso(C6A) = Uiso(C6B) =
Uiso(C6C) = Uiso(C6D)
Uiso(C5A) = Uiso(C7A) = Uiso(C7B) = Uiso(C7C) = Uiso(C7D) = Uiso(C8A) =
Uiso(C8B) = Uiso(C8C) = Uiso(C8D)
Uiso(C5A) = Uiso(C5A2) = Uiso(C5B2) = Uiso(C5C2) = Uiso(C5D2) = Uiso(C6A2) =
Uiso(C6B2) = Uiso(C6C2)
Uiso(C5A) = Uiso(C7A2) = Uiso(C7B2) = Uiso(C7C2) = Uiso(C7D2) = Uiso(C8A2) =
Uiso(C8B2) = Uiso(C8C2)
Uiso(C1M) = Uiso(C1M2) = Uiso(C1M3) = Uiso(C1M4)
Uiso(O1M) = Uiso(O1M2) = Uiso(O1M3) = Uiso(O1M4)
Uiso(O2M) = Uiso(O2M2) = Uiso(O2M3) = Uiso(O2M4)
Uiso(C1N) = Uiso(C1N2) = Uiso(C1N3)
Uiso(O1N) = Uiso(O1N2) = Uiso(O1N3)
Uiso(O2N) = Uiso(O2N2) = Uiso(O2N3)
4. Others
 Sof(N22)=Sof(C5A2)=Sof(H5AC)=Sof(H5AD)=Sof(C6A2)=Sof(H6AC)=Sof(H6AD)=
 Sof(C7A2)=Sof(H7AC)=Sof(H7AD)=Sof(C8A2)=Sof(H8AD)=Sof(H8AE)=Sof(H8AF)=
 Sof(C5B2)=Sof(H5BC)=Sof(H5BD)=Sof(C6B2)=Sof(H6BC)=Sof(H6BD)=Sof(C7B2)=
 Sof(H7BC)=Sof(H7BD)=Sof(C8B2)=Sof(H8BD)=Sof(H8BE)=Sof(H8BF)=Sof(C5C2)=
 Sof(H5CC)=Sof(H5CD)=Sof(C6C2)=Sof(H6CC)=Sof(H6CD)=Sof(C7C2)=Sof(H7CC)=
 Sof(H7CD)=Sof(C8C2)=Sof(H8CD)=Sof(H8CE)=Sof(H8CF)=Sof(C5D2)=Sof(H5DC)=
 Sof(H5DD)=Sof(C6D2)=Sof(H6DC)=Sof(H6DD)=Sof(C7D2)=Sof(H7DC)=Sof(H7DD)=
 Sof(C8D2)=Sof(H8DD)=Sof(H8DE)=Sof(H8DF)=0.125*(1-FVAR(2))
 Sof(N2)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C5B)=Sof(H5BA)=
 Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=
 Sof(H6CB)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=Sof(H8CC)=
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(C7D)=Sof(H7DA)=
 Sof(H7DB)=Sof(C8D)=Sof(H8DA)=Sof(H8DB)=Sof(H8DC)=0.125*FVAR(2)
 Sof(C1M)=Sof(O1M)=Sof(O2M)=0.5*FVAR(3)
 Sof(C1M2)=Sof(O1M2)=Sof(O2M2)=0.5*FVAR(4)
 Sof(C1M3)=Sof(O1M3)=Sof(O2M3)=0.5*FVAR(5)
 Sof(C1M4)=Sof(O1M4)=Sof(O2M4)=0.5*FVAR(6)
 Sof(C1N)=Sof(O1N)=Sof(O2N)=0.25*FVAR(7)
 Sof(C1N2)=Sof(O1N2)=Sof(O2N2)=0.25*FVAR(8)
 Sof(C1N3)=Sof(O1N3)=Sof(O2N3)=0.25*FVAR(9)
 Sof(OCL2)=0.5*(1-FVAR(10))
 Sof(H2)=0.25*(1-FVAR(10))
 Sof(Cl2)=0.5*FVAR(10)
 Sof(Cl1)=Sof(OCL1)=0.5*FVAR(11)
 Sof(OCL3)=Sof(Cl3)=0.5*FVAR(12)
 Sof(OLL1)=Sof(OLL3)=0.5*FVAR(13)
 Fixed Sof: HCLA(0.25) HCLB(0.25) H01A(0.25) H01B(0.25) H01C(0.25) H03A(0.25)
 H03B(0.25) H03C(0.25) H04A(0.5) H04B(0.5) H04C(0.5) H05A(0.25) H05B(0.25)
 H05C(0.25) H06A(0.25) H06B(0.25) H06C(0.25) H07A(0.5) H07B(0.5) H07C(0.5)
 H07D(0.5) H08A(0.5) H08B(0.5) H08C(0.5) H08D(0.5) H09A(0.5) H09B(0.5)
 H09C(0.5) H09D(0.5) H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) H12(0.125) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) H14D(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 H15D(0.5) H17A(0.25) H17B(0.25) H17C(0.25) H18A(0.25) H18B(0.25) H18C(0.25)
 H19A(0.5) H19B(0.5) H19C(0.5) H20A(0.5) H20B(0.5) H20C(0.5) H20D(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H23A(0.25) H23B(0.25) H24A(0.5)
 H24B(0.5) H25A(0.5) H25B(0.5) O1A(0.5) H1A(0.5) O2A(0.5) N1(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C2B(0.5)
 H2BA(0.5) H2BB(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5)
 H4BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C2C(0.5) H2CA(0.5) H2CB(0.5) C3C(0.5)
 H3CA(0.5) H3CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5) H4CC(0.5) C1D(0.5) H1DA(0.5)
 H1DB(0.5) C2D(0.5) H2DA(0.5) H2DB(0.5) C3D(0.5) H3DA(0.5) H3DB(0.5) C4D(0.5)
 H4DA(0.5) H4DB(0.5) H4DC(0.5) ON2(0.125)
 Fixed Uiso: OCL3(0.04) OLL1(0.04) H2(0.04) HCLA(0.04) HCLB(0.04) H01A(0.04)
 H01B(0.04) H03A(0.04) H03B(0.04) H03C(0.04) H04A(0.04) H04B(0.04) H04C(0.04)
 H05A(0.04) H05B(0.04) H05C(0.04) H06A(0.04) H06B(0.04) H06C(0.04) H07A(0.04)
 H07B(0.04) H07C(0.04) H07D(0.04) H08A(0.04) H08B(0.04) H08C(0.04) H08D(0.04)
 H09A(0.04) H09B(0.04) H09C(0.04) H09D(0.04) H10A(0.04) H10B(0.04) H10C(0.04)
 H10D(0.04) H11A(0.04) H11B(0.04) H11C(0.04) H12(0.04) H13A(0.04) H13B(0.04)
 H13C(0.04) H13D(0.04) H14A(0.04) H14B(0.04) H14C(0.04) H14D(0.04) H15A(0.04)
 H15B(0.04) H15C(0.04) H15D(0.04) H17A(0.04) H17B(0.04) H17C(0.04) H18A(0.04)
 H18B(0.04) H18C(0.04) H19A(0.04) H19B(0.04) H19C(0.04) H20A(0.04) H20B(0.04)
 H20C(0.04) H20D(0.04) H22A(0.04) H22B(0.04) H22C(0.04) H22D(0.04) H23A(0.04)
 H23B(0.04) H24A(0.04) H24B(0.04) H25A(0.04) H25B(0.04) H1A(0.04) C8D2(0.04)
 C1M(0.04) O1M(0.04) O2M(0.04) C1M2(0.04) O1M2(0.04) O2M2(0.04) C1M3(0.04)
 O1M3(0.04) O2M3(0.04) C1M4(0.04) O1M4(0.04) O2M4(0.04) C1N(0.04) O1N(0.04)
 O2N(0.04) C1N2(0.04) O1N2(0.04) O2N2(0.04) C1N3(0.04) O1N3(0.04) O2N3(0.04)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C1B(H1BA,H1BB), C2B(H2BA,
 H2BB), C3B(H3BA,H3BB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB),
 C1D(H1DA,H1DB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C5A(H5AA,H5AB), C6A(H6AA,H6AB),
  C7A(H7AA,H7AB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C5C(H5CA,
 H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C5D(H5DA,H5DB), C6D(H6DA,H6DB),
 C7D(H7DA,H7DB), C5A2(H5AC,H5AD), C6A2(H6AC,H6AD), C7A2(H7AC,H7AD), C5B2(H5BC,
 H5BD), C6B2(H6BC,H6BD), C7B2(H7BC,H7BD), C5C2(H5CC,H5CD), C6C2(H6CC,H6CD),
 C7C2(H7CC,H7CD), C5D2(H5DC,H5DD), C6D2(H6DC,H6DD), C7D2(H7DC,H7DD)
5.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C4C(H4CA,H4CB,H4CC), C4D(H4DA,H4DB,
 H4DC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C8C(H8CA,H8CB,H8CC), C8D(H8DA,
 H8DB,H8DC), C8A2(H8AD,H8AE,H8AF), C8B2(H8BD,H8BE,H8BF), C8C2(H8CD,H8CE,H8CF),
 C8D2(H8DD,H8DE,H8DF)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.14496(5) 0.77815(5) 0.000000 0.0315(2) Uiso 0.3602(11) 2 d S T P A 14
OCL1 O 0.03441(18) 0.70813(18) 0.000000 0.0540(10) Uiso 0.3602(11) 2 d S T P A
14
OCL3 O 0.1496(2) 0.7978(2) 0.000000 0.040 Uiso 0.2723(12) 2 d S T P B 15
Cl3 Cl 0.05513(8) 0.70979(7) 0.000000 0.0423(4) Uiso 0.2723(12) 2 d S T P B 15
OLL1 O 0.14294(15) 0.78945(15) 0.000000 0.040 Uiso 0.369(2) 2 d S T P C 16
OLL3 O 0.04475(16) 0.71461(16) 0.000000 0.0466(9) Uiso 0.369(2) 2 d S T P C 16
Cl2 Cl -0.27054(7) 0.68480(7) 0.000000 0.0406(4) Uiso 0.2676(16) 2 d S T P . .
OCL2 O -0.27542(8) 0.69856(8) 0.000000 0.0467(4) Uiso 0.7324(16) 2 d DS T P . .
H2 H -0.269(3) 0.667(2) -0.061(4) 0.040 Uiso 0.1831(4) 1 d D . . . .
OCL4 O -0.41040(6) 0.95998(6) 0.500000 0.0507(3) Uiso 1 2 d DS T P . .
HCLA H -0.3784(13) 0.9544(15) 0.500000 0.040 Uiso 0.5 2 d DS T P . .
HCLB H -0.4332(14) 0.9760(15) 0.500000 0.040 Uiso 0.5 2 d DS T P . .
O01 O -0.22397(5) 0.89612(5) 0.000000 0.0313(3) Uani 1 2 d DS T P . .
H01A H -0.2119(15) 0.8647(13) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H01B H -0.2057(19) 0.910(2) 0.057(3) 0.040 Uiso 0.25 1 d D . . . .
H01C H -0.2633(19) 0.908(3) 0.000000 0.12(2) Uiso 0.5 2 d DS T P . .
O03 O -0.18714(5) 0.78145(5) 0.000000 0.0326(3) Uani 1 2 d DS T P . .
H03A H -0.2178(14) 0.7497(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H03B H -0.2034(15) 0.8108(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H03C H -0.1701(19) 0.7676(19) 0.055(3) 0.040 Uiso 0.25 1 d D . . . .
O04 O 0.31517(4) 0.81961(3) 0.18347(7) 0.0382(2) Uani 1 1 d D . . . .
H04A H 0.2970(10) 0.8329(10) 0.223(2) 0.040 Uiso 0.5 1 d D . . . .
H04B H 0.3388(10) 0.8382(10) 0.160(2) 0.040 Uiso 0.5 1 d D . . . .
H04C H 0.3015(10) 0.8037(10) 0.123(2) 0.040 Uiso 0.5 1 d D . . . .
O05 O -0.33857(5) 0.92815(5) 0.000000 0.0339(3) Uani 1 2 d DS T P . .
H05A H -0.3667(14) 0.9054(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H05B H -0.3046(13) 0.9185(15) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H05C H -0.344(2) 0.9470(19) 0.059(3) 0.040 Uiso 0.25 1 d D . . . .
O06 O -0.42306(5) 0.84540(5) 0.000000 0.0323(3) Uani 1 2 d DS T P . .
H06A H -0.3982(14) 0.8668(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H06B H -0.4124(15) 0.8120(13) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H06C H -0.4441(18) 0.854(2) 0.047(3) 0.040 Uiso 0.25 1 d D . . . .
O07 O -0.45606(3) 0.96103(3) 0.29435(7) 0.0340(2) Uani 1 1 d D . . . .
H07A H -0.4771(9) 0.9853(10) 0.291(2) 0.040 Uiso 0.5 1 d D . . . .
H07B H -0.4303(10) 0.9685(10) 0.260(2) 0.040 Uiso 0.5 1 d D . . . .
H07C H -0.4403(10) 0.9614(10) 0.372(2) 0.040 Uiso 0.5 1 d D . . . .
H07D H -0.4611(11) 0.9363(10) 0.266(2) 0.040 Uiso 0.5 1 d D . . . .
O08 O -0.18548(3) 0.94958(3) 0.18620(7) 0.0359(2) Uani 1 1 d D . . . .
H08A H -0.1631(10) 0.9125(10) 0.249(2) 0.040 Uiso 0.5 1 d D . . . .
H08B H -0.2113(10) 0.9651(10) 0.221(2) 0.040 Uiso 0.5 1 d D . . . .
H08C H -0.2020(10) 0.9302(10) 0.121(2) 0.040 Uiso 0.5 1 d D . . . .
H08D H -0.1554(10) 0.9956(10) 0.142(2) 0.040 Uiso 0.5 1 d D . . . .
O09 O -0.36140(3) 0.99592(3) 0.17867(7) 0.0351(2) Uani 1 1 d D . . . .
H09A H -0.3531(10) 0.9739(10) 0.124(2) 0.040 Uiso 0.5 1 d D . . . .
H09B H -0.3887(10) 0.9798(10) 0.226(2) 0.040 Uiso 0.5 1 d D . . . .
H09C H -0.3317(10) 0.9977(10) 0.212(2) 0.040 Uiso 0.5 1 d D . . . .
H09D H -0.3700(10) 1.0271(10) 0.154(2) 0.040 Uiso 0.5 1 d D . . . .
O10 O -0.49582(3) 0.87185(4) 0.16978(7) 0.0379(2) Uani 1 1 d D . . . .
H10A H -0.4696(10) 0.8667(10) 0.109(2) 0.040 Uiso 0.5 1 d D . . . .
H10B H -0.4832(10) 0.9036(10) 0.206(2) 0.040 Uiso 0.5 1 d D . . . .
H10C H -0.5043(10) 0.8390(10) 0.174(2) 0.040 Uiso 0.5 1 d D . . . .
H10D H -0.5247(10) 0.8880(10) 0.144(2) 0.040 Uiso 0.5 1 d D . . . .
O11 O 0.13481(3) 0.86059(4) 0.18680(7) 0.0384(2) Uani 1 1 d D . . . .
H11A H 0.1652(10) 0.8650(10) 0.208(2) 0.040 Uiso 0.5 1 d D . . . .
H11B H 0.1290(10) 0.9037(10) 0.152(2) 0.040 Uiso 0.5 1 d D . . . .
H11C H 0.1399(10) 0.8340(10) 0.120(2) 0.040 Uiso 0.5 1 d D . . . .
O12 O 0.500000 0.500000 0.250000 0.0295(4) Uani 1 4 d DS T P . .
H12 H 0.493(5) 0.522(2) 0.219(6) 0.040 Uiso 0.125 1 d D . . . .
O13 O -0.12670(3) 0.76611(3) 0.19215(7) 0.0344(2) Uani 1 1 d D . . . .
H13A H -0.1492(10) 0.7391(10) 0.225(2) 0.040 Uiso 0.5 1 d D . . . .
H13B H -0.1480(10) 0.7720(10) 0.123(2) 0.040 Uiso 0.5 1 d D . . . .
H13C H -0.1307(10) 0.8001(10) 0.227(2) 0.040 Uiso 0.5 1 d D . . . .
H13D H -0.0957(10) 0.7581(10) 0.190(2) 0.040 Uiso 0.5 1 d D . . . .
O14 O 0.47428(3) 0.59194(3) 0.11552(7) 0.0316(2) Uani 1 1 d D . . . .
H14A H 0.4758(10) 0.5891(10) 0.0569(19) 0.040 Uiso 0.5 1 d D . . . .
H14B H 0.4991(10) 0.6151(10) 0.132(2) 0.040 Uiso 0.5 1 d D . . . .
H14C H 0.4448(10) 0.6020(10) 0.141(2) 0.040 Uiso 0.5 1 d D . . . .
H14D H 0.4861(11) 0.5518(10) 0.166(2) 0.040 Uiso 0.5 1 d D . . . .
O15 O -0.44777(3) 0.67731(3) 0.17190(7) 0.0356(2) Uani 1 1 d D . . . .
H15A H -0.4287(10) 0.6924(10) 0.120(2) 0.040 Uiso 0.5 1 d D . . . .
H15B H -0.4079(10) 0.6537(10) 0.250(2) 0.040 Uiso 0.5 1 d D . . . .
H15C H -0.4656(10) 0.6980(10) 0.174(2) 0.040 Uiso 0.5 1 d D . . . .
H15D H -0.4661(10) 0.6519(10) 0.158(2) 0.040 Uiso 0.5 1 d D . . . .
O17 O -0.39081(5) 0.73012(5) 0.000000 0.0322(3) Uani 1 2 d DS T P . .
H17A H -0.3565(13) 0.7209(15) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H17B H -0.4101(18) 0.7151(19) 0.045(3) 0.040 Uiso 0.25 1 d D . . . .
H17C H -0.4020(15) 0.7522(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
O18 O 0.73256(6) 0.22665(5) 0.000000 0.0447(4) Uani 1 2 d DS T P . .
H18A H 0.7175(19) 0.2104(19) 0.052(3) 0.040 Uiso 0.25 1 d D . . . .
H18B H 0.7154(15) 0.2555(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
H18C H 0.7678(13) 0.2271(15) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
O19 O -0.52451(4) 0.76141(4) 0.21607(10) 0.0550(3) Uani 1 1 d D . . . .
H19A H -0.5167(10) 0.7983(10) 0.192(2) 0.040 Uiso 0.5 1 d D . . . .
H19B H -0.5646(10) 0.7565(10) 0.247(2) 0.040 Uiso 0.5 1 d D . . . .
H19C H -0.4984(10) 0.7338(10) 0.193(2) 0.040 Uiso 0.5 1 d D . . . .
O20 O -0.39389(3) 1.10193(3) 0.11070(7) 0.0363(2) Uani 1 1 d D . . . .
H20A H -0.3721(10) 1.1250(10) 0.133(2) 0.040 Uiso 0.5 1 d D . . . .
H20B H -0.4277(10) 1.1096(10) 0.133(2) 0.040 Uiso 0.5 1 d D . . . .
H20C H -0.3824(10) 1.0667(10) 0.132(2) 0.040 Uiso 0.5 1 d D . . . .
H20D H -0.3953(10) 1.1032(10) 0.0438(17) 0.040 Uiso 0.5 1 d D . . . .
O22 O -0.26534(3) 1.01142(3) 0.30308(7) 0.0369(2) Uani 1 1 d D . . . .
H22A H -0.2728(10) 0.9929(10) 0.375(2) 0.040 Uiso 0.5 1 d D . . . .
H22B H -0.2960(10) 1.0064(10) 0.269(2) 0.040 Uiso 0.5 1 d D . . . .
H22C H -0.2591(10) 1.0444(10) 0.317(2) 0.040 Uiso 0.5 1 d D . . . .
H22D H -0.2437(10) 0.9913(10) 0.276(2) 0.040 Uiso 0.5 1 d D . . . .
O23 O 0.66757(5) 0.32373(5) 0.000000 0.0419(3) Uani 1 2 d DS T P . .
H23A H 0.6536(19) 0.331(2) -0.059(3) 0.040 Uiso 0.25 1 d D . . . .
H23B H 0.6817(15) 0.2940(14) 0.000000 0.040 Uiso 0.5 2 d DS T P . .
O24 O -0.26571(3) 0.63128(4) 0.19469(9) 0.0433(3) Uani 1 1 d D . . . .
H24A H -0.2660(11) 0.6461(10) 0.174(2) 0.040 Uiso 0.5 1 d D . . . .
H24B H -0.2776(10) 0.6344(11) 0.228(2) 0.040 Uiso 0.5 1 d D . . . .
O25 O 0.63019(3) 0.36957(4) -0.19063(7) 0.0389(2) Uani 1 1 d D . . . .
H25A H 0.6428(10) 0.3562(10) -0.143(2) 0.040 Uiso 0.5 1 d D . . . .
H25B H 0.6035(10) 0.3792(10) -0.182(2) 0.040 Uiso 0.5 1 d D . . . .
O1A O 0.09915(8) 0.97184(7) 0.13203(14) 0.0389(4) Uani 0.5 1 d D . . D 20
H1A H 0.1089(10) 0.9473(10) 0.143(2) 0.040 Uiso 0.5 1 d D . . E 20
O2A O -0.14097(8) 1.03880(8) 0.07868(16) 0.0500(5) Uani 0.5 1 d . . . F 21
N1 N 0.79210(5) 0.44387(5) -0.0039(4) 0.0263(3) Uani 0.5 1 d D . . G -1
C1A C 0.82459(9) 0.41407(9) -0.09203(18) 0.0284(3) Uani 0.5 1 d D . . G -1
H1AA H 0.861114 0.402662 -0.063213 0.034 Uiso 0.5 1 calc R . . G -1
H1AB H 0.831789 0.441294 -0.148987 0.034 Uiso 0.5 1 calc R . . G -1
C2A C 0.79688(9) 0.36248(9) -0.14150(19) 0.0322(3) Uani 0.5 1 d D . . G -1
H2AA H 0.760832 0.373259 -0.173220 0.039 Uiso 0.5 1 calc R . . G -1
H2AB H 0.789481 0.334565 -0.085855 0.039 Uiso 0.5 1 calc R . . G -1
C3A C 0.83461(10) 0.33656(10) -0.2272(2) 0.0399(3) Uani 0.5 1 d D . . G -1
H3AA H 0.870325 0.325049 -0.195079 0.048 Uiso 0.5 1 calc R . . G -1
H3AB H 0.842740 0.364800 -0.281910 0.048 Uiso 0.5 1 calc R . . G -1
C4A C 0.80654(12) 0.28551(12) -0.2792(3) 0.0517(4) Uani 0.5 1 d D . . G -1
H4AA H 0.774189 0.297736 -0.320045 0.077 Uiso 0.5 1 calc GR . . G -1
H4AB H 0.794519 0.259453 -0.224314 0.077 Uiso 0.5 1 calc GR . . G -1
H4AC H 0.833140 0.267020 -0.326050 0.077 Uiso 0.5 1 calc GR . . G -1
C1B C 0.77654(9) 0.40413(9) 0.08643(18) 0.0284(3) Uani 0.5 1 d D . . G -1
H1BA H 0.748141 0.377827 0.059804 0.034 Uiso 0.5 1 calc R . . G -1
H1BB H 0.758958 0.426298 0.143149 0.034 Uiso 0.5 1 calc R . . G -1
C2B C 0.82421(9) 0.36999(9) 0.13555(19) 0.0322(3) Uani 0.5 1 d D . . G -1
H2BA H 0.852434 0.395189 0.166352 0.039 Uiso 0.5 1 calc R . . G -1
H2BB H 0.842412 0.346954 0.080820 0.039 Uiso 0.5 1 calc R . . G -1
C3B C 0.79886(10) 0.33182(10) 0.2236(2) 0.0399(3) Uani 0.5 1 d D . . G -1
H3BA H 0.781691 0.355619 0.278352 0.048 Uiso 0.5 1 calc R . . G -1
H3BB H 0.769051 0.308732 0.192213 0.048 Uiso 0.5 1 calc R . . G -1
C4B C 0.84113(12) 0.29399(12) 0.2753(3) 0.0517(4) Uani 0.5 1 d D . . G -1
H4BA H 0.871051 0.316463 0.305902 0.077 Uiso 0.5 1 calc GR . . G -1
H4BB H 0.856688 0.268669 0.222440 0.077 Uiso 0.5 1 calc GR . . G -1
H4BC H 0.823017 0.272352 0.331038 0.077 Uiso 0.5 1 calc GR . . G -1
C1C C 0.73756(8) 0.46669(9) -0.05221(18) 0.0284(3) Uani 0.5 1 d D . . G -1
H1CA H 0.747139 0.487944 -0.116550 0.034 Uiso 0.5 1 calc R . . G -1
H1CB H 0.714443 0.434675 -0.074346 0.034 Uiso 0.5 1 calc R . . G -1
C2C C 0.70195(8) 0.50437(8) 0.01956(17) 0.0322(3) Uani 0.5 1 d D . . G -1
H2CA H 0.722984 0.538486 0.037427 0.039 Uiso 0.5 1 calc R . . G -1
H2CB H 0.693153 0.484576 0.085950 0.039 Uiso 0.5 1 calc R . . G -1
C3C C 0.64678(10) 0.52031(10) -0.03866(19) 0.0399(3) Uani 0.5 1 d D . . G -1
H3CA H 0.655886 0.538677 -0.106367 0.048 Uiso 0.5 1 calc R . . G -1
H3CB H 0.625470 0.486089 -0.054553 0.048 Uiso 0.5 1 calc R . . G -1
C4C C 0.61053(11) 0.55980(11) 0.0289(2) 0.0517(4) Uani 0.5 1 d D . . G -1
H4CA H 0.630570 0.594742 0.040649 0.077 Uiso 0.5 1 calc GR . . G -1
H4CB H 0.602505 0.542200 0.096901 0.077 Uiso 0.5 1 calc GR . . G -1
H4CC H 0.575580 0.567456 -0.008069 0.077 Uiso 0.5 1 calc GR . . G -1
C1D C 0.82861(9) 0.49123(8) 0.04067(17) 0.0284(3) Uani 0.5 1 d D . . G -1
H1DA H 0.809317 0.507045 0.102783 0.034 Uiso 0.5 1 calc R . . G -1
H1DB H 0.863813 0.474626 0.066140 0.034 Uiso 0.5 1 calc R . . G -1
C2D C 0.84339(9) 0.53963(9) -0.03420(17) 0.0322(3) Uani 0.5 1 d D . . G -1
H2DA H 0.808833 0.556657 -0.061749 0.039 Uiso 0.5 1 calc R . . G -1
H2DB H 0.865030 0.525274 -0.094779 0.039 Uiso 0.5 1 calc R . . G -1
C3D C 0.87796(9) 0.58417(9) 0.02510(18) 0.0399(3) Uani 0.5 1 d D . . G -1
H3DA H 0.856742 0.596938 0.087462 0.048 Uiso 0.5 1 calc R . . G -1
H3DB H 0.912891 0.567008 0.050605 0.048 Uiso 0.5 1 calc R . . G -1
C4D C 0.89240(12) 0.63502(11) -0.0443(2) 0.0517(4) Uani 0.5 1 d D . . G -1
H4DA H 0.858011 0.653166 -0.067444 0.077 Uiso 0.5 1 calc GR . . G -1
H4DB H 0.913586 0.622740 -0.106037 0.077 Uiso 0.5 1 calc GR . . G -1
H4DC H 0.914742 0.661394 -0.003362 0.077 Uiso 0.5 1 calc GR . . G -1
N2 N -0.0070(3) 1.0010(3) 0.2317(4) 0.0072(8) Uiso 0.0613(4) 1 d D . . H -2
C5A C -0.0458(3) 1.0355(4) 0.3031(6) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H5AA H -0.024693 1.067596 0.331291 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H5AB H -0.076651 1.050387 0.259770 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C6A C -0.0705(4) 1.0027(5) 0.3961(6) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H6AA H -0.040815 0.981628 0.432574 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H6AB H -0.098580 0.975839 0.370011 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C7A C -0.0985(4) 1.0451(5) 0.4748(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H7AA H -0.069724 1.061556 0.521099 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H7AB H -0.116258 1.075568 0.434526 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C8A C -0.1426(4) 1.0152(6) 0.5427(9) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H8AA H -0.162338 1.042540 0.586078 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8AB H -0.124339 0.987920 0.588406 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8AC H -0.169214 0.996153 0.496559 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
C5B C 0.0286(3) 0.9647(4) 0.3058(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H5BA H 0.006842 0.954377 0.369170 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H5BB H 0.040026 0.930143 0.269325 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C6B C 0.0802(3) 0.9984(5) 0.3380(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H6BA H 0.068829 1.030620 0.381727 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H6BB H 0.099174 1.012742 0.274279 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C7B C 0.1211(4) 0.9601(5) 0.4025(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H7BA H 0.111098 0.920460 0.392638 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H7BB H 0.159817 0.965522 0.377870 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C8B C 0.1161(6) 0.9764(6) 0.5222(6) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H8BA H 0.153179 0.977138 0.554181 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8BB H 0.092903 0.949040 0.558853 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8BC H 0.099023 1.013302 0.528181 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
C5C C 0.0300(4) 1.0396(3) 0.1762(6) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H5CA H 0.059932 1.017627 0.142514 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H5CB H 0.047725 1.064004 0.229367 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C6C C 0.0036(5) 1.0766(4) 0.0919(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H6CA H -0.024842 1.101120 0.123990 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H6CB H -0.014630 1.053443 0.037334 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C7C C 0.0517(5) 1.1127(4) 0.0409(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H7CA H 0.063313 1.141854 0.091371 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H7CB H 0.084199 1.088597 0.026689 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C8C C 0.0328(6) 1.1401(5) -0.0622(8) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H8CA H -0.003702 1.157465 -0.051867 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8CB H 0.030145 1.111897 -0.117723 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8CC H 0.059820 1.168583 -0.083030 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
C5D C -0.0420(4) 0.9625(3) 0.1694(6) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H5DA H -0.069474 0.984705 0.129251 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H5DB H -0.062853 0.938361 0.218612 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C6D C -0.0098(5) 0.9254(4) 0.0916(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H6DA H 0.013583 0.898617 0.130933 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H6DB H 0.014822 0.948581 0.047046 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C7D C -0.0527(4) 0.8931(4) 0.0202(7) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H7DA H -0.075977 0.868535 0.064594 0.030 Uiso 0.0613(4) 1 calc R . . H -2
H7DB H -0.077431 0.919972 -0.015878 0.030 Uiso 0.0613(4) 1 calc R . . H -2
C8D C -0.0209(6) 0.8576(5) -0.0634(8) 0.0250(5) Uiso 0.0613(4) 1 d D . . H -2
H8DA H 0.013697 0.843480 -0.032484 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8DB H -0.012121 0.880808 -0.124752 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
H8DC H -0.044204 0.826308 -0.085478 0.038 Uiso 0.0613(4) 1 calc GR . . H -2
N22 N -0.0011(3) 1.0030(3) 0.2619(4) 0.0072(8) Uiso 0.0637(4) 1 d D . . H -13
C5A2 C -0.0125(4) 1.0543(3) 0.1917(6) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H5AC H -0.052613 1.055288 0.174269 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H5AD H -0.003838 1.088300 0.232594 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C6A2 C 0.0204(5) 1.0556(4) 0.0901(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H6AC H 0.011052 1.022262 0.047959 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H6AD H 0.060571 1.053849 0.107084 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C7A2 C 0.0093(4) 1.1088(4) 0.0216(8) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H7AC H 0.005858 1.098635 -0.053742 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H7AD H -0.025583 1.127153 0.044249 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C8A2 C 0.0595(5) 1.1479(4) 0.0386(12) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H8AD H 0.093981 1.127999 0.022334 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
H8AE H 0.060276 1.160405 0.112110 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
H8AF H 0.056034 1.180270 -0.008031 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
C5B2 C 0.0492(3) 1.0178(4) 0.3278(6) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H5BC H 0.040184 1.050797 0.371269 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H5BD H 0.080054 1.028266 0.279982 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C6B2 C 0.0695(4) 0.9710(5) 0.4011(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H6BC H 0.081371 0.938670 0.358315 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H6BD H 0.038538 0.958897 0.447251 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C7B2 C 0.1194(4) 0.9916(5) 0.4707(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H7BC H 0.152705 0.997204 0.426045 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H7BD H 0.109872 1.027522 0.504249 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C8B2 C 0.1318(5) 0.9474(5) 0.5567(8) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H8BD H 0.144271 0.912884 0.523064 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
H8BE H 0.097947 0.940152 0.597442 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
H8BF H 0.160978 0.961241 0.603746 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
C5C2 C -0.0519(3) 0.9944(4) 0.3280(6) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H5CC H -0.047902 0.958700 0.366289 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H5CD H -0.084391 0.990750 0.280484 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C6C2 C -0.0643(4) 1.0398(5) 0.4079(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H6CC H -0.057771 1.076387 0.374166 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H6CD H -0.037719 1.036333 0.467214 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C7C2 C -0.1242(4) 1.0388(6) 0.4527(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H7CC H -0.148478 1.062428 0.408402 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H7CD H -0.138721 1.000322 0.450212 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C8C2 C -0.1257(6) 1.0601(6) 0.5675(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H8CD H -0.087903 1.060533 0.596366 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
H8CE H -0.149093 1.035398 0.610135 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
H8CF H -0.141113 1.097800 0.568987 0.038 Uiso 0.0637(4) 1 calc GR . . H -13
C5D2 C 0.0108(4) 0.9537(3) 0.1960(6) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H5DC H 0.017881 0.922281 0.244546 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H5DD H 0.046151 0.961159 0.158537 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C6D2 C -0.0306(5) 0.9334(4) 0.1141(7) 0.022(3) Uiso 0.0637(4) 1 d D . . H -13
H6DC H -0.032526 0.960513 0.055416 0.026 Uiso 0.0637(4) 1 calc R . . H -13
H6DD H -0.068010 0.930820 0.146348 0.026 Uiso 0.0637(4) 1 calc R . . H -13
C7D2 C -0.0131(6) 0.8748(4) 0.0697(7) 0.0250(5) Uiso 0.0637(4) 1 d D . . H -13
H7DC H 0.020550 0.861439 0.106811 0.030 Uiso 0.0637(4) 1 calc R . . H -13
H7DD H -0.043406 0.847608 0.082077 0.030 Uiso 0.0637(4) 1 calc R . . H -13
C8D2 C -0.0013(8) 0.8794(7) -0.0499(7) 0.040 Uiso 0.0637(4) 1 d D . . H -13
H8DD H 0.038307 0.887119 -0.060961 0.060 Uiso 0.0637(4) 1 calc GR . . H -13
H8DE H -0.023483 0.909743 -0.079811 0.060 Uiso 0.0637(4) 1 calc GR . . H -13
H8DF H -0.011169 0.844392 -0.084586 0.060 Uiso 0.0637(4) 1 calc GR . . H -13
ON2 O 0.000000 1.000000 0.250000 0.0364(8) Uiso 0.5 4 d S T P I 3
ODL1 O 0.56650(13) 0.25304(13) 0.000000 0.0474(7) Uiso 0.449(3) 2 d S T P J 4
ClD1 Cl -0.58775(15) 0.78228(15) 0.000000 0.0799(9) Uiso 0.2159(16) 2 d S T P K
5
ClD2 Cl -0.53874(16) 0.70416(16) 0.000000 0.0666(9) Uiso 0.1665(15) 2 d S T P L
14
C1M C 0.7488(2) 0.0689(3) 0.000000 0.040 Uiso 0.215(2) 2 d DS T P M 6
O1M O 0.7318(2) 0.0630(3) -0.08687(19) 0.040 Uiso 0.1073(11) 1 d D . . M 6
O2M O 0.7625(2) 0.0741(3) 0.08923(18) 0.040 Uiso 0.1073(11) 1 d D . . M 6
C1M2 C 0.7475(3) 0.0667(2) 0.000000 0.040 Uiso 0.106(2) 2 d DS T P N 7
O1M2 O 0.7639(3) 0.0442(2) -0.0772(2) 0.040 Uiso 0.0531(11) 1 d D . . N 7
O2M2 O 0.7367(3) 0.0872(2) 0.0825(2) 0.040 Uiso 0.0531(11) 1 d D . . N 7
C1M3 C 0.7479(3) 0.06869(14) 0.000000 0.040 Uiso 0.132(2) 2 d DS T P O 8
O1M3 O 0.7331(3) 0.03169(13) 0.0551(3) 0.040 Uiso 0.0660(11) 1 d D . . O 8
O2M3 O 0.7652(3) 0.10076(14) -0.0630(3) 0.040 Uiso 0.0660(11) 1 d D . . O 8
C1M4 C 0.7475(4) 0.06838(10) 0.000000 0.040 Uiso 0.0529(18) 2 d DS T P P 9
O1M4 O 0.7624(3) 0.11535(10) 0.000000 0.040 Uiso 0.0529(18) 2 d DS T P P 9
O2M4 O 0.7362(4) 0.02044(10) 0.000000 0.040 Uiso 0.0529(18) 2 d DS T P P 9
C1N C -0.500000 1.000000 0.000000 0.040 Uiso 0.226(3) 4 d DS T P Q 10
O1N O -0.45965(11) 0.97149(17) 0.000000 0.040 Uiso 0.1130(14) 2 d DS T P Q 10
O2N O -0.54545(10) 1.0194(2) 0.000000 0.040 Uiso 0.1130(14) 2 d DS T P Q 10
C1N2 C -0.500000 1.000000 0.000000 0.040 Uiso 0.126(3) 4 d DS T P R 11
O1N2 O -0.53292(14) 1.02774(18) 0.0458(4) 0.040 Uiso 0.0316(8) 1 d D . . R 11
O2N2 O -0.46143(13) 0.9787(2) -0.0422(4) 0.040 Uiso 0.0316(8) 1 d D . . R 11
C1N3 C -0.500000 1.000000 0.000000 0.040 Uiso 0.164(3) 4 d DS T P S 12
O1N3 O -0.54586(10) 1.0059(6) -0.0327(6) 0.040 Uiso 0.0411(8) 1 d D . . S 12
O2N3 O -0.45198(10) 0.9943(6) 0.0186(7) 0.040 Uiso 0.0411(8) 1 d D . . S 12


_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
N1 C1A 1.509(4) . ?
N1 C1B 1.507(4) . ?
N1 C1C 1.517(3) . ?
N1 C1D 1.514(3) . ?
C1A C2A 1.510(3) . ?
C2A C3A 1.516(3) . ?
C3A C4A 1.517(4) . ?
C1B C2B 1.510(3) . ?
C2B C3B 1.537(3) . ?
C3B C4B 1.483(4) . ?
C1C C2C 1.512(3) . ?
C2C C3C 1.534(3) . ?
C3C C4C 1.516(3) . ?
C1D C2D 1.512(3) . ?
C2D C3D 1.519(3) . ?
C3D C4D 1.515(3) . ?
N2 C5A 1.512(9) . ?
N2 C5B 1.511(9) . ?
N2 C5C 1.436(9) . ?
N2 C5D 1.448(9) . ?
C5A C6A 1.508(11) . ?
C6A C7A 1.546(12) . ?
C7A C8A 1.512(12) . ?
C5B C6B 1.506(11) . ?
C6B C7B 1.547(12) . ?
C7B C8B 1.541(11) . ?
C5C C6C 1.498(11) . ?
C6C C7C 1.552(12) . ?
C7C C8C 1.503(12) . ?
C5D C6D 1.508(11) . ?
C6D C7D 1.545(12) . ?
C7D C8D 1.530(12) . ?
N22 C5A2 1.515(9) . ?
N22 C5B2 1.483(9) . ?
N22 C5C2 1.466(9) . ?
N22 C5D2 1.448(9) . ?
C5A2 C6A2 1.482(11) . ?
C6A2 C7A2 1.535(11) . ?
C7A2 C8A2 1.515(12) . ?
C5B2 C6B2 1.507(11) . ?
C6B2 C7B2 1.538(11) . ?
C7B2 C8B2 1.520(12) . ?
C5C2 C6C2 1.489(11) . ?
C6C2 C7C2 1.517(11) . ?
C7C2 C8C2 1.512(11) . ?
C5D2 C6D2 1.488(11) . ?
C6D2 C7D2 1.543(11) . ?
C7D2 C8D2 1.516(11) . ?
C1M O1M 1.159(3) . ?
C1M O1M 1.159(3) 6 ?
C1M O2M 1.161(3) 6 ?
C1M O2M 1.161(3) . ?
O1M O2M 0.768(7) 6 ?
C1M2 O1M2 1.162(4) . ?
C1M2 O1M2 1.162(4) 6 ?
C1M2 O2M2 1.162(3) . ?
C1M2 O2M2 1.162(3) 6 ?
O1M2 O2M2 1.200(7) 6 ?
C1M3 O1M3 1.162(3) 6 ?
C1M3 O1M3 1.162(3) . ?
C1M3 O2M3 1.162(3) . ?
C1M3 O2M3 1.162(3) 6 ?
O1M3 O1M3 1.368(7) 6 ?
O1M3 O2M3 1.798(5) 6 ?
O2M3 O2M3 1.565(7) 6 ?
C1M4 O1M4 1.161(3) . ?
C1M4 O2M4 1.161(3) . ?
C1N O1N 1.164(3) . ?
C1N O1N 1.164(3) 5_475 ?
C1N O2N 1.164(3) 5_475 ?
C1N O2N 1.164(3) . ?
O1N O2N 0.245(6) 5_475 ?
C1N2 O1N2 1.163(3) 6 ?
C1N2 O1N2 1.163(3) 5_475 ?
C1N2 O1N2 1.163(3) 2_475 ?
C1N2 O1N2 1.163(3) . ?
C1N2 O2N2 1.163(3) . ?
C1N2 O2N2 1.163(3) 5_475 ?
C1N2 O2N2 1.163(3) 2_475 ?
C1N2 O2N2 1.163(3) 6 ?
O1N2 O1N2 1.139(10) 6 ?
O1N2 O2N2 0.207(6) 5_475 ?
O1N2 O2N2 1.112(7) 2_475 ?
O2N2 O2N2 1.049(10) 6 ?
C1N3 O1N3 1.162(3) . ?
C1N3 O1N3 1.162(3) 6 ?
C1N3 O1N3 1.162(3) 2_475 ?
C1N3 O1N3 1.162(3) 5_475 ?
C1N3 O2N3 1.162(3) 5_475 ?
C1N3 O2N3 1.162(3) . ?
C1N3 O2N3 1.162(3) 6 ?
C1N3 O2N3 1.162(3) 2_475 ?
O1N3 O1N3 0.812(14) 6 ?
O1N3 O2N3 0.182(11) 5_475 ?
O1N3 O2N3 0.639(11) 2_475 ?
O2N3 O2N3 0.462(18) 6 ?

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
C1A N1 C1C 107.9(3) . . ?
C1A N1 C1D 108.67(16) . . ?
C1B N1 C1A 112.02(14) . . ?
C1B N1 C1C 108.00(16) . . ?
C1B N1 C1D 108.9(3) . . ?
C1D N1 C1C 111.40(13) . . ?
N1 C1A C2A 116.77(17) . . ?
C1A C2A C3A 110.90(19) . . ?
C2A C3A C4A 111.3(2) . . ?
N1 C1B C2B 116.81(17) . . ?
C1B C2B C3B 108.08(18) . . ?
C4B C3B C2B 113.5(2) . . ?
C2C C1C N1 116.4(2) . . ?
C1C C2C C3C 109.61(18) . . ?
C4C C3C C2C 111.48(19) . . ?
C2D C1D N1 117.5(2) . . ?
C1D C2D C3D 110.24(17) . . ?
C4D C3D C2D 112.99(19) . . ?
C5A N2 C5B 106.4(5) . . ?
C5C N2 C5A 107.9(7) . . ?
C5C N2 C5B 108.3(6) . . ?
C5C N2 C5D 119.0(6) . . ?
C5D N2 C5A 107.8(6) . . ?
C5D N2 C5B 106.8(6) . . ?
C6A C5A N2 114.0(7) . . ?
C5A C6A C7A 108.5(8) . . ?
C8A C7A C6A 110.2(9) . . ?
C6B C5B N2 108.1(7) . . ?
C5B C6B C7B 109.4(8) . . ?
C8B C7B C6B 107.8(9) . . ?
N2 C5C C6C 116.9(7) . . ?
C5C C6C C7C 107.5(8) . . ?
C8C C7C C6C 111.6(9) . . ?
N2 C5D C6D 114.8(7) . . ?
C5D C6D C7D 109.0(8) . . ?
C8D C7D C6D 109.8(9) . . ?
C5B2 N22 C5A2 105.8(7) . . ?
C5C2 N22 C5A2 106.8(7) . . ?
C5C2 N22 C5B2 112.1(5) . . ?
C5D2 N22 C5A2 110.3(5) . . ?
C5D2 N22 C5B2 110.3(7) . . ?
C5D2 N22 C5C2 111.4(7) . . ?
C6A2 C5A2 N22 114.5(7) . . ?
C5A2 C6A2 C7A2 113.5(8) . . ?
C8A2 C7A2 C6A2 106.6(8) . . ?
N22 C5B2 C6B2 114.5(7) . . ?
C5B2 C6B2 C7B2 110.5(8) . . ?
C8B2 C7B2 C6B2 109.0(9) . . ?
N22 C5C2 C6C2 115.7(7) . . ?
C5C2 C6C2 C7C2 114.5(8) . . ?
C8C2 C7C2 C6C2 111.3(9) . . ?
N22 C5D2 C6D2 121.2(8) . . ?
C5D2 C6D2 C7D2 110.9(8) . . ?
C8D2 C7D2 C6D2 109.5(9) . . ?
O1M C1M O2M 175.9(6) . . ?
O1M C1M O2M 38.7(4) 6 . ?
O2M O1M C1M 70.8(4) 6 . ?
O1M O2M C1M 70.5(4) 6 . ?
O1M2 C1M2 O1M2 111.4(6) 6 . ?
O1M2 C1M2 O2M2 172.4(7) . . ?
O1M2 C1M2 O2M2 62.2(4) 6 . ?
O1M3 C1M3 O1M3 72.2(5) 6 . ?
O1M3 C1M3 O2M3 171.9(5) . . ?
O1M3 C1M3 O2M3 101.4(3) 6 . ?
O2M4 C1M4 O1M4 175.8(9) . . ?
O1N C1N O2N 167.9(3) . . ?
O1N C1N O2N 12.1(3) 5_475 . ?
O2N C1N O2N 180.0 5_475 . ?
O2N O1N C1N 84.1(10) 5_475 . ?
O1N O2N C1N 83.8(9) 5_475 . ?
O1N2 C1N2 O1N2 58.6(5) 6 . ?
O1N2 C1N2 O1N2 121.4(5) 2_475 . ?
O1N2 C1N2 O1N2 180.0 5_475 . ?
O1N2 C1N2 O2N2 57.1(4) 2_475 . ?
O1N2 C1N2 O2N2 169.8(3) . . ?
O1N2 C1N2 O2N2 10.2(3) 5_475 . ?
O1N2 C1N2 O2N2 122.9(4) 6 . ?
O1N2 O1N2 C1N2 60.7(2) 6 . ?
O2N2 O1N2 C1N2 61.4(3) 2_475 . ?
O2N2 O1N2 C1N2 85.0(14) 5_475 . ?
O1N2 O2N2 C1N2 84.8(13) 5_475 . ?
O1N2 O2N2 C1N2 61.4(3) 2_475 . ?
O2N2 O2N2 C1N2 63.2(3) 6 . ?
O2N3 C1N3 O1N3 148.1(5) 6 . ?
O2N3 C1N3 O1N3 171.0(6) . . ?
O2N3 C1N3 O1N3 31.9(5) 2_475 . ?
O2N3 C1N3 O1N3 9.0(6) 5_475 . ?
O2N3 C1N3 O2N3 157.1(9) 5_475 6 ?
O2N3 C1N3 O2N3 157.1(9) 2_475 . ?
O2N3 C1N3 O2N3 180.0 5_475 . ?
O2N3 C1N3 O2N3 22.9(9) 6 . ?
O1N3 O1N3 C1N3 69.6(3) 6 . ?
O2N3 O1N3 C1N3 85.5(16) 5_475 . ?
O2N3 O1N3 C1N3 74.0(5) 2_475 . ?
O1N3 O2N3 C1N3 74.1(5) 2_475 . ?
O1N3 O2N3 C1N3 85.6(13) 5_475 . ?
O1N3 O2N3 O2N3 163.7(19) 5_475 6 ?
O2N3 O2N3 C1N3 78.5(4) 6 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1A C2A C3A -179.1(2) . . . . ?
N1 C1B C2B C3B -178.8(2) . . . . ?
N1 C1C C2C C3C -176.19(17) . . . . ?
N1 C1D C2D C3D 177.65(17) . . . . ?
C1A N1 C1B C2B 52.8(3) . . . . ?
C1A N1 C1C C2C -172.76(16) . . . . ?
C1A N1 C1D C2D 64.6(2) . . . . ?
C1A C2A C3A C4A -178.7(2) . . . . ?
C1B N1 C1A C2A 55.3(3) . . . . ?
C1B N1 C1C C2C 66.0(2) . . . . ?
C1B N1 C1D C2D -173.12(17) . . . . ?
C1B C2B C3B C4B 177.5(2) . . . . ?
C1C N1 C1A C2A -63.4(2) . . . . ?
C1C N1 C1B C2B 171.4(2) . . . . ?
C1C N1 C1D C2D -54.1(3) . . . . ?
C1C C2C C3C C4C -178.06(18) . . . . ?
C1D N1 C1A C2A 175.7(2) . . . . ?
C1D N1 C1B C2B -67.4(2) . . . . ?
C1D N1 C1C C2C -53.6(3) . . . . ?
C1D C2D C3D C4D -177.86(19) . . . . ?
N2 C5A C6A C7A 168.2(7) . . . . ?
N2 C5B C6B C7B -173.1(7) . . . . ?
N2 C5C C6C C7C -178.0(7) . . . . ?
N2 C5D C6D C7D -172.1(7) . . . . ?
C5A N2 C5B C6B -87.5(8) . . . . ?
C5A N2 C5C C6C -69.8(9) . . . . ?
C5A N2 C5D C6D 178.8(7) . . . . ?
C5A C6A C7A C8A 157.5(8) . . . . ?
C5B N2 C5A C6A -41.3(9) . . . . ?
C5B N2 C5C C6C 175.4(7) . . . . ?
C5B N2 C5D C6D -67.2(8) . . . . ?
C5B C6B C7B C8B -104.5(10) . . . . ?
C5C N2 C5A C6A -157.4(7) . . . . ?
C5C N2 C5B C6B 28.3(9) . . . . ?
C5C N2 C5D C6D 55.6(10) . . . . ?
C5C C6C C7C C8C 165.6(9) . . . . ?
C5D N2 C5A C6A 72.9(8) . . . . ?
C5D N2 C5B C6B 157.5(7) . . . . ?
C5D N2 C5C C6C 53.3(10) . . . . ?
C5D C6D C7D C8D 176.9(8) . . . . ?
N22 C5A2 C6A2 C7A2 -178.6(8) . . . . ?
N22 C5B2 C6B2 C7B2 -176.6(7) . . . . ?
N22 C5C2 C6C2 C7C2 163.8(8) . . . . ?
N22 C5D2 C6D2 C7D2 -169.7(8) . . . . ?
C5A2 N22 C5B2 C6B2 -177.6(7) . . . . ?
C5A2 N22 C5C2 C6C2 -66.1(9) . . . . ?
C5A2 N22 C5D2 C6D2 -57.3(11) . . . . ?
C5A2 C6A2 C7A2 C8A2 102.4(11) . . . . ?
C5B2 N22 C5A2 C6A2 85.7(9) . . . . ?
C5B2 N22 C5C2 C6C2 49.3(10) . . . . ?
C5B2 N22 C5D2 C6D2 -173.8(7) . . . . ?
C5B2 C6B2 C7B2 C8B2 170.1(8) . . . . ?
C5C2 N22 C5A2 C6A2 -154.7(8) . . . . ?
C5C2 N22 C5B2 C6B2 66.4(10) . . . . ?
C5C2 N22 C5D2 C6D2 61.1(10) . . . . ?
C5C2 C6C2 C7C2 C8C2 148.3(10) . . . . ?
C5D2 N22 C5A2 C6A2 -33.5(11) . . . . ?
C5D2 N22 C5B2 C6B2 -58.3(9) . . . . ?
C5D2 N22 C5C2 C6C2 173.4(7) . . . . ?
C5D2 C6D2 C7D2 C8D2 -117.5(12) . . . . ?
O1M C1M O1M O2M 179.2(13) 6 . . 6 ?
O2M C1M O2M O1M 179.0(17) 6 . . 6 ?
O1M2 C1M2 O1M2 O2M2 -175.5(9) 6 . . 6 ?
O2M2 C1M2 O2M2 O1M2 -174.6(11) 6 . . 6 ?
O1M3 C1M3 O1M3 O2M3 175.0(7) 6 . . 6 ?
O1M3 C1M3 O2M3 O2M3 -174.5(8) 6 . . 6 ?
O2M3 C1M3 O1M3 O1M3 -175.0(7) 6 . . 6 ?
O2M3 C1M3 O2M3 O1M3 174.5(8) 6 . . 6 ?
O1N C1N O2N O1N 180.0 . . . 5_475 ?
O2N C1N O1N O2N 180.0 . . . 5_475 ?
O1N2 C1N2 O1N2 O1N2 180.000(1) 2_475 . . 6 ?
O1N2 C1N2 O1N2 O2N2 -102(2) 2_475 . . 5_475 ?
O1N2 C1N2 O1N2 O2N2 -168.1(4) 2_475 . . 2_475 ?
O1N2 C1N2 O1N2 O2N2 78(2) 6 . . 5_475 ?
O1N2 C1N2 O1N2 O2N2 11.9(4) 6 . . 2_475 ?
O1N2 C1N2 O2N2 O1N2 -85(2) 6 . . 5_475 ?
O1N2 C1N2 O2N2 O1N2 180.000(2) 6 . . 2_475 ?
O1N2 C1N2 O2N2 O1N2 -95(2) 5_475 . . 2_475 ?
O1N2 C1N2 O2N2 O1N2 95(2) 2_475 . . 5_475 ?
O1N2 C1N2 O2N2 O1N2 -179.986(5) . . . 5_475 ?
O1N2 C1N2 O2N2 O1N2 85(2) . . . 2_475 ?
O1N2 C1N2 O2N2 O2N2 168.4(4) 6 . . 6 ?
O1N2 C1N2 O2N2 O2N2 73(2) . . . 6 ?
O1N2 C1N2 O2N2 O2N2 -11.6(4) 2_475 . . 6 ?
O1N2 C1N2 O2N2 O2N2 -107(2) 5_475 . . 6 ?
O2N2 C1N2 O1N2 O1N2 168.1(4) 6 . . 6 ?
O2N2 C1N2 O1N2 O1N2 101(2) . . . 6 ?
O2N2 C1N2 O1N2 O1N2 -78(2) 5_475 . . 6 ?
O2N2 C1N2 O1N2 O1N2 -11.9(4) 2_475 . . 6 ?
O2N2 C1N2 O1N2 O2N2 -113(2) 6 . . 5_475 ?
O2N2 C1N2 O1N2 O2N2 179.984(4) . . . 5_475 ?
O2N2 C1N2 O1N2 O2N2 113(2) . . . 2_475 ?
O2N2 C1N2 O1N2 O2N2 180.000(2) 6 . . 2_475 ?
O2N2 C1N2 O1N2 O2N2 -67(2) 5_475 . . 2_475 ?
O2N2 C1N2 O1N2 O2N2 67(2) 2_475 . . 5_475 ?
O2N2 C1N2 O2N2 O1N2 107(2) 6 . . 5_475 ?
O2N2 C1N2 O2N2 O1N2 11.6(4) 6 . . 2_475 ?
O2N2 C1N2 O2N2 O1N2 -73(2) 2_475 . . 5_475 ?
O2N2 C1N2 O2N2 O1N2 -168.4(4) 2_475 . . 2_475 ?
O2N2 C1N2 O2N2 O2N2 180.000(1) 2_475 . . 6 ?
O1N3 C1N3 O1N3 O1N3 180.000(1) 2_475 . . 6 ?
O1N3 C1N3 O1N3 O2N3 -1(2) 6 . . 2_475 ?
O1N3 C1N3 O1N3 O2N3 -4(7) 6 . . 5_475 ?
O1N3 C1N3 O1N3 O2N3 176(7) 2_475 . . 5_475 ?
O1N3 C1N3 O1N3 O2N3 179(2) 2_475 . . 2_475 ?
O1N3 C1N3 O2N3 O1N3 180.000(1) 6 . . 2_475 ?
O1N3 C1N3 O2N3 O1N3 4(8) 6 . . 5_475 ?
O1N3 C1N3 O2N3 O1N3 -176(8) 2_475 . . 5_475 ?
O1N3 C1N3 O2N3 O1N3 176(8) 5_475 . . 2_475 ?
O1N3 C1N3 O2N3 O2N3 1.0(19) 2_475 . . 6 ?
O1N3 C1N3 O2N3 O2N3 -179.0(19) 6 . . 6 ?
O1N3 C1N3 O2N3 O2N3 177(6) 5_475 . . 6 ?
O2N3 C1N3 O1N3 O1N3 4(7) 5_475 . . 6 ?
O2N3 C1N3 O1N3 O1N3 -179(2) 6 . . 6 ?
O2N3 C1N3 O1N3 O1N3 1(2) 2_475 . . 6 ?
O2N3 C1N3 O1N3 O2N3 180.000(1) 6 . . 2_475 ?
O2N3 C1N3 O1N3 O2N3 -2(5) 2_475 . . 5_475 ?
O2N3 C1N3 O1N3 O2N3 178(5) 6 . . 5_475 ?
O2N3 C1N3 O1N3 O2N3 2(5) 5_475 . . 2_475 ?
O2N3 C1N3 O2N3 O1N3 -1.0(19) 6 . . 2_475 ?
O2N3 C1N3 O2N3 O1N3 -177(6) 6 . . 5_475 ?
O2N3 C1N3 O2N3 O1N3 3(6) 2_475 . . 5_475 ?
O2N3 C1N3 O2N3 O1N3 179.0(19) 2_475 . . 2_475 ?
O2N3 C1N3 O2N3 O2N3 180.000(2) 2_475 . . 6 ?

_olex2_submission_special_instructions 'No special instructions were received'
