# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 2192607'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;

_vrf_CELLZ01_complex1            
;
RESPONSE: The slight difference is an artefact of the checking
programme that does not seem to handle the glycinium ion 
that is entirely located on the mirror plane correctly.     
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(O4 P), C40 H44 N24 O12, C4 H12 N2 O4, 10(H2 O)'
_chemical_formula_sum            'C44 H76 N26 O34 P2'
_chemical_formula_weight         1575.24
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.878(3)
_cell_length_b                   20.372(5)
_cell_length_c                   12.609(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.828(6)
_cell_angle_gamma                90
_cell_volume                     3166.3(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.168
_cell_measurement_theta_min      2.616
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.8342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.511
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2325
_reflns_number_total             3047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+3.3149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5) H7D(0.5) H7E(0.5) H12A(0.5) H12B(0.5)
3.a Free rotating group:
 O6(H6A,H6B), O8(H8D,H8E), O7(H7F,H7G)
3.b Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C12(H12A,H12B), C2(H2A,H2B)
3.d Me refined with riding coordinates:
 N7(H7C,H7D,H7E)
3.e Tetrahedral OH refined with riding coordinates:
 O5(H5)
3.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
P1 P 0.500000 0.20732(5) 0.000000 0.0480(3) Uani 1 2 d S T P . .
O2 O 0.54179(11) 0.41957(8) 0.15814(12) 0.0425(4) Uani 1 1 d . . . . .
O3 O 0.14945(11) 0.41796(7) 0.34693(12) 0.0402(4) Uani 1 1 d . . . . .
O1 O 0.68811(12) 0.34677(7) 0.42099(13) 0.0464(4) Uani 1 1 d . . . . .
N6 N 0.26665(13) 0.35123(8) 0.28774(14) 0.0355(4) Uani 1 1 d . . . . .
N5 N 0.20556(13) 0.44142(8) 0.19308(13) 0.0341(4) Uani 1 1 d . . . . .
N4 N 0.35834(13) 0.44064(9) 0.11398(14) 0.0358(4) Uani 1 1 d . . . . .
N3 N 0.42287(14) 0.35318(8) 0.21597(14) 0.0378(4) Uani 1 1 d . . . . .
O4 O 0.62893(17) 0.500000 0.52861(19) 0.0608(7) Uani 1 2 d S T P . .
N1 N 0.63449(14) 0.28763(8) 0.55151(14) 0.0368(4) Uani 1 1 d . . . . .
N2 N 0.52307(15) 0.29355(9) 0.38083(14) 0.0400(4) Uani 1 1 d . . . . .
O5 O 0.51103(18) 0.500000 0.36080(19) 0.0698(8) Uani 1 2 d S T P . .
H5 H 0.466512 0.500000 0.395962 0.105 Uiso 1 2 calc R U P . .
O6 O 0.9438(3) 0.5054(15) 0.3288(4) 0.075(3) Uani 0.5 1 d G . P A -1
H6A H 0.979058 0.496701 0.395454 0.112 Uiso 0.5 1 d G U P A -1
H6B H 0.982316 0.533890 0.308435 0.112 Uiso 0.5 1 d G U P A -1
O8 O 0.70556(16) 0.33951(12) 0.1290(2) 0.0794(6) Uani 1 1 d G . . . .
H8D H 0.670332 0.316871 0.073481 0.119 Uiso 1 1 d G U . . .
H8E H 0.659435 0.366603 0.139519 0.119 Uiso 1 1 d G U . . .
O10 O 0.46036(15) 0.16859(11) -0.09986(17) 0.0751(6) Uani 1 1 d . . . . .
N7 N 0.7997(2) 0.500000 0.4584(2) 0.0575(8) Uani 1 2 d S T P . .
H7C H 0.852990 0.500000 0.426537 0.069 Uiso 0.5 1 calc R U P B -1
H7D H 0.804826 0.535670 0.500318 0.069 Uiso 0.5 1 calc R U P B -1
H7E H 0.804826 0.464330 0.500318 0.069 Uiso 0.5 1 calc R U P B -1
C6 C 0.20255(15) 0.40501(10) 0.28268(16) 0.0328(5) Uani 1 1 d . . . . .
O7 O 0.88813(18) 0.41297(12) 0.1509(2) 0.0848(7) Uani 1 1 d G . . . .
H7F H 0.839051 0.385505 0.152666 0.127 Uiso 1 1 d G U . . .
H7G H 0.940104 0.389793 0.143094 0.127 Uiso 1 1 d G U . . .
C4 C 0.3579(2) 0.500000 0.0515(2) 0.0364(7) Uani 1 2 d S T P . .
H4A H 0.421129 0.500001 0.024361 0.044 Uiso 1 2 calc R U P . .
H4B H 0.294083 0.500000 -0.012375 0.044 Uiso 1 2 calc R U P . .
C1 C 0.62148(17) 0.31360(10) 0.44873(17) 0.0362(5) Uani 1 1 d . . . . .
C3 C 0.45055(16) 0.40596(10) 0.16275(15) 0.0335(5) Uani 1 1 d . . . . .
C9 C 0.26190(15) 0.40840(10) 0.12435(16) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.212337 0.397367 0.051587 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1424(2) 0.500000 0.1596(2) 0.0352(6) Uani 1 2 d S T P . .
H5A H 0.112192 0.500000 0.079650 0.042 Uiso 1 2 calc R U P . .
H5B H 0.082547 0.500000 0.191833 0.042 Uiso 1 2 calc R U P . .
C10 C 0.30644(16) 0.34604(10) 0.19163(17) 0.0354(5) Uani 1 1 d . . . . .
H10 H 0.280327 0.306042 0.149096 0.042 Uiso 1 1 calc R U . . .
C11 C 0.53847(17) 0.25347(10) 0.56175(17) 0.0368(5) Uani 1 1 d . . . . .
C13 C 0.6080(2) 0.500000 0.4288(2) 0.0390(7) Uani 1 2 d S T P . .
C7 C 0.26580(17) 0.29669(10) 0.36075(18) 0.0391(5) Uani 1 1 d . . . . .
H7A H 0.207197 0.303147 0.393689 0.047 Uiso 1 1 calc R U . . .
H7B H 0.250442 0.256826 0.316922 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6954(2) 0.500000 0.3730(2) 0.0402(7) Uani 1 2 d S T P . .
H12A H 0.689175 0.461380 0.326582 0.048 Uiso 0.5 1 calc R U P . .
H12B H 0.689176 0.538620 0.326582 0.048 Uiso 0.5 1 calc R U P . .
O9 O 0.5897(2) 0.24717(14) -0.01308(18) 0.1024(9) Uani 1 1 d . . . . .
C2 C 0.49754(19) 0.30062(11) 0.26150(18) 0.0443(6) Uani 1 1 d . . . . .
H2A H 0.564377 0.308202 0.242541 0.053 Uiso 1 1 calc R U . . .
H2B H 0.466773 0.259717 0.226977 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5660(2) 0.18612(11) 0.6143(2) 0.0530(6) Uani 1 1 d . . . . .
H8A H 0.500713 0.164685 0.617775 0.080 Uiso 1 1 calc R U . . .
H8B H 0.614328 0.190903 0.687800 0.080 Uiso 1 1 calc R U . . .
H8C H 0.600462 0.160239 0.570473 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O10 1.448(2) . ?
P1 O10 1.448(2) 2_655 ?
P1 O9 1.460(2) 2_655 ?
P1 O9 1.460(2) . ?
O2 C3 1.225(2) . ?
O3 C6 1.231(2) . ?
O1 C1 1.220(2) . ?
N6 C6 1.362(3) . ?
N6 C10 1.450(2) . ?
N6 C7 1.445(3) . ?
N5 C6 1.361(3) . ?
N5 C9 1.447(2) . ?
N5 C5 1.437(2) . ?
N4 C4 1.443(2) . ?
N4 C3 1.365(3) . ?
N4 C9 1.444(2) . ?
N3 C3 1.368(3) . ?
N3 C10 1.448(3) . ?
N3 C2 1.443(3) . ?
O4 C13 1.208(4) . ?
N1 C1 1.364(3) . ?
N1 C11 1.457(3) . ?
N1 C7 1.444(3) 2_656 ?
N2 C1 1.370(3) . ?
N2 C11 1.467(3) 2_656 ?
N2 C2 1.451(3) . ?
O5 H5 0.8200 . ?
O5 C13 1.295(4) . ?
O6 H6A 0.8502 . ?
O6 H6B 0.8498 . ?
O8 H8D 0.8512 . ?
O8 H8E 0.8490 . ?
N7 H7C 0.8900 . ?
N7 H7D 0.8900 . ?
N7 H7E 0.8900 . ?
N7 C12 1.457(4) . ?
O7 H7F 0.8493 . ?
O7 H7G 0.8479 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.543(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 H10 0.9800 . ?
C11 C11 1.585(4) 2_656 ?
C11 C8 1.520(3) . ?
C13 C12 1.490(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O10 P1 O10 114.0(2) . 2_655 ?
O10 P1 O9 107.23(12) . . ?
O10 P1 O9 108.06(13) . 2_655 ?
O10 P1 O9 107.23(12) 2_655 2_655 ?
O10 P1 O9 108.06(13) 2_655 . ?
O9 P1 O9 112.4(3) 2_655 . ?
C6 N6 C10 112.05(16) . . ?
C6 N6 C7 122.15(16) . . ?
C7 N6 C10 123.10(17) . . ?
C6 N5 C9 112.54(16) . . ?
C6 N5 C5 123.13(18) . . ?
C5 N5 C9 123.33(18) . . ?
C4 N4 C9 124.29(19) . . ?
C3 N4 C4 123.03(18) . . ?
C3 N4 C9 112.49(17) . . ?
C3 N3 C10 112.07(16) . . ?
C3 N3 C2 122.70(17) . . ?
C2 N3 C10 122.66(18) . . ?
C1 N1 C11 113.29(17) . . ?
C1 N1 C7 121.04(17) . 2_656 ?
C7 N1 C11 125.64(17) 2_656 . ?
C1 N2 C11 113.06(17) . 2_656 ?
C1 N2 C2 120.60(18) . . ?
C2 N2 C11 125.06(19) . 2_656 ?
C13 O5 H5 109.5 . . ?
H6A O6 H6B 104.5 . . ?
H8D O8 H8E 104.5 . . ?
H7C N7 H7D 109.5 . . ?
H7C N7 H7E 109.5 . . ?
H7D N7 H7E 109.5 . . ?
C12 N7 H7C 109.5 . . ?
C12 N7 H7D 109.5 . . ?
C12 N7 H7E 109.5 . . ?
O3 C6 N6 125.90(19) . . ?
O3 C6 N5 125.74(19) . . ?
N5 C6 N6 108.34(16) . . ?
H7F O7 H7G 104.7 . . ?
N4 C4 N4 113.9(2) 6_565 . ?
N4 C4 H4A 108.8 . . ?
N4 C4 H4A 108.8 6_565 . ?
N4 C4 H4B 108.8 6_565 . ?
N4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
O1 C1 N1 125.7(2) . . ?
O1 C1 N2 125.9(2) . . ?
N1 C1 N2 108.35(17) . . ?
O2 C3 N4 125.63(19) . . ?
O2 C3 N3 126.22(19) . . ?
N4 C3 N3 108.14(17) . . ?
N5 C9 H9 111.3 . . ?
N5 C9 C10 102.98(15) . . ?
N4 C9 N5 115.86(16) . . ?
N4 C9 H9 111.3 . . ?
N4 C9 C10 103.39(15) . . ?
C10 C9 H9 111.3 . . ?
N5 C5 N5 112.3(2) 6_565 . ?
N5 C5 H5A 109.1 . . ?
N5 C5 H5A 109.1 6_565 . ?
N5 C5 H5B 109.1 . . ?
N5 C5 H5B 109.1 6_565 . ?
H5A C5 H5B 107.9 . . ?
N6 C10 C9 103.56(15) . . ?
N6 C10 H10 111.7 . . ?
N3 C10 N6 114.22(16) . . ?
N3 C10 C9 103.37(15) . . ?
N3 C10 H10 111.7 . . ?
C9 C10 H10 111.7 . . ?
N1 C11 N2 111.81(16) . 2_656 ?
N1 C11 C11 102.60(17) . 2_656 ?
N1 C11 C8 111.88(18) . . ?
N2 C11 C11 102.21(18) 2_656 2_656 ?
N2 C11 C8 112.25(18) 2_656 . ?
C8 C11 C11 115.39(13) . 2_656 ?
O4 C13 O5 124.8(3) . . ?
O4 C13 C12 121.4(3) . . ?
O5 C13 C12 113.8(3) . . ?
N6 C7 H7A 108.6 . . ?
N6 C7 H7B 108.6 . . ?
N1 C7 N6 114.67(16) 2_656 . ?
N1 C7 H7A 108.6 2_656 . ?
N1 C7 H7B 108.6 2_656 . ?
H7A C7 H7B 107.6 . . ?
N7 C12 C13 108.1(2) . . ?
N7 C12 H12A 110.1 . . ?
N7 C12 H12B 110.1 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N3 C2 N2 114.27(17) . . ?
N3 C2 H2A 108.7 . . ?
N3 C2 H2B 108.7 . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8D O9 0.85 1.91 2.725(3) 161.3 . yes
O8 H8E O2 0.85 1.93 2.773(2) 173.0 . yes
N7 H7C O6 0.89 1.93 2.807(4) 167.4 . yes
O7 H7F O8 0.85 1.90 2.733(3) 164.8 . yes
O7 H7G O10 0.85 1.94 2.777(3) 169.3 7_655 yes

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
N5 C9 C10 N6 1.60(18) . . . . ?
N5 C9 C10 N3 -117.81(16) . . . . ?
N4 C9 C10 N6 122.61(16) . . . . ?
N4 C9 C10 N3 3.19(19) . . . . ?
O4 C13 C12 N7 0.000(1) . . . . ?
O5 C13 C12 N7 180.000(1) . . . . ?
C6 N6 C10 N3 114.57(19) . . . . ?
C6 N6 C10 C9 2.9(2) . . . . ?
C6 N6 C7 N1 -113.7(2) . . . 2_656 ?
C6 N5 C9 N4 -117.80(19) . . . . ?
C6 N5 C9 C10 -5.7(2) . . . . ?
C6 N5 C5 N5 101.2(2) . . . 6_565 ?
C4 N4 C3 O2 -1.5(3) . . . . ?
C4 N4 C3 N3 179.35(18) . . . . ?
C4 N4 C9 N5 -71.8(2) . . . . ?
C4 N4 C9 C10 176.33(18) . . . . ?
C1 N1 C11 N2 -101.6(2) . . . 2_656 ?
C1 N1 C11 C11 7.28(18) . . . 2_656 ?
C1 N1 C11 C8 131.56(19) . . . . ?
C1 N2 C2 N3 -105.3(2) . . . . ?
C3 N4 C4 N4 -97.6(3) . . . 6_565 ?
C3 N4 C9 N5 113.0(2) . . . . ?
C3 N4 C9 C10 1.2(2) . . . . ?
C3 N3 C10 N6 -118.54(18) . . . . ?
C3 N3 C10 C9 -6.8(2) . . . . ?
C3 N3 C2 N2 117.3(2) . . . . ?
C9 N5 C6 O3 -171.07(18) . . . . ?
C9 N5 C6 N6 7.8(2) . . . . ?
C9 N5 C5 N5 -91.1(3) . . . 6_565 ?
C9 N4 C4 N4 87.8(3) . . . 6_565 ?
C9 N4 C3 O2 173.71(18) . . . . ?
C9 N4 C3 N3 -5.5(2) . . . . ?
C5 N5 C6 O3 -2.2(3) . . . . ?
C5 N5 C6 N6 176.68(17) . . . . ?
C5 N5 C9 N4 73.3(2) . . . . ?
C5 N5 C9 C10 -174.59(17) . . . . ?
C10 N6 C6 O3 172.29(19) . . . . ?
C10 N6 C6 N5 -6.6(2) . . . . ?
C10 N6 C7 N1 86.4(2) . . . 2_656 ?
C10 N3 C3 O2 -171.39(19) . . . . ?
C10 N3 C3 N4 7.8(2) . . . . ?
C10 N3 C2 N2 -82.3(3) . . . . ?
C11 N1 C1 O1 176.59(19) . . . . ?
C11 N1 C1 N2 -6.2(2) . . . . ?
C11 N2 C1 O1 179.28(19) 2_656 . . . ?
C11 N2 C1 N1 2.1(2) 2_656 . . . ?
C11 N2 C2 N3 88.5(3) 2_656 . . . ?
C7 N6 C6 O3 10.4(3) . . . . ?
C7 N6 C6 N5 -168.48(17) . . . . ?
C7 N6 C10 N3 -83.7(2) . . . . ?
C7 N6 C10 C9 164.61(17) . . . . ?
C7 N1 C1 O1 -1.4(3) 2_656 . . . ?
C7 N1 C1 N2 175.82(16) 2_656 . . . ?
C7 N1 C11 N2 76.3(2) 2_656 . . 2_656 ?
C7 N1 C11 C11 -174.82(16) 2_656 . . 2_656 ?
C7 N1 C11 C8 -50.5(3) 2_656 . . . ?
C2 N3 C3 O2 -9.1(3) . . . . ?
C2 N3 C3 N4 170.01(18) . . . . ?
C2 N3 C10 N6 79.2(2) . . . . ?
C2 N3 C10 C9 -169.01(17) . . . . ?
C2 N2 C1 O1 11.5(3) . . . . ?
C2 N2 C1 N1 -165.68(17) . . . . ?

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

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 2192608'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-10 downloaded from the CCDC.
;

_vrf_CELLZ01_complex2            
;
RESPONSE: The difference corresponds to disordered water
modelled using a solvent mask; there are 32 extra water
molecules in the unit cell.     
;

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H54 Ca N24 O17, 3(Cl), C2 H6 N O2, 16[H2O]'
_chemical_formula_sum            'C42 H92 Ca Cl3 N25 O35'
_chemical_formula_weight         1653.83
_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'
Ca Ca 0.2262 0.3064 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.001(4)
_cell_length_b                   14.691(4)
_cell_length_c                   21.030(6)
_cell_angle_alpha                72.765(7)
_cell_angle_beta                 76.725(7)
_cell_angle_gamma                68.800(7)
_cell_volume                     3542.8(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7767
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.536
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
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    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8467
_reflns_number_total             12511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+4.2694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C22(H22), C23(H23), C28(H28), C29(H29)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B),
 C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B), C31(H31A,H31B), C32(H32A,H32B),
  C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), N25(H25C,H25D,H25E)
2.e Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ca1 Ca 0.53962(6) 0.28664(6) 0.48515(4) 0.0367(2) Uani 1 1 d . . . . .
O1 O 0.5412(2) 0.26775(19) 0.37535(12) 0.0396(6) Uani 1 1 d . . . . .
O1W O 0.5899(3) 0.4711(3) 0.3968(2) 0.0865(12) Uani 1 1 d . . . . .
H1WA H 0.642245 0.487711 0.412849 0.130 Uiso 1 1 d R U . . .
H1WB H 0.527186 0.530599 0.396736 0.130 Uiso 1 1 d R U . . .
O2 O 0.7380(2) 0.2635(2) 0.44574(13) 0.0409(6) Uani 1 1 d . . . . .
O2W O 0.3830(2) 0.4180(2) 0.44428(14) 0.0576(8) Uani 1 1 d . . . . .
H2WA H 0.360144 0.452142 0.398709 0.086 Uiso 1 1 d R U . . .
H2WB H 0.333042 0.451161 0.479618 0.086 Uiso 1 1 d R U . . .
O3 O 0.7658(2) 0.4770(2) 0.46140(12) 0.0401(6) Uani 1 1 d . . . . .
O3W O 0.4218(4) 0.1840(4) 0.4982(2) 0.1134(17) Uani 1 1 d . . . . .
H3WA H 0.414650 0.133497 0.531059 0.170 Uiso 1 1 d R U . . .
H3WB H 0.377232 0.189926 0.471179 0.170 Uiso 1 1 d R U . . .
O4 O 0.5781(2) 0.6975(2) 0.40641(12) 0.0398(6) Uani 1 1 d . . . . .
O4W O 0.6388(3) 0.1269(2) 0.54883(16) 0.0741(10) Uani 1 1 d . . . . .
H4WA H 0.614806 0.068118 0.567745 0.111 Uiso 1 1 d R U . . .
H4WB H 0.712220 0.106422 0.561632 0.111 Uiso 1 1 d R U . . .
O5 O 0.3621(3) 0.6961(2) 0.32427(13) 0.0543(8) Uani 1 1 d . . . . .
O5W O 0.6069(2) 0.3698(2) 0.54442(14) 0.0523(7) Uani 1 1 d . . . . .
H5WA H 0.674541 0.377562 0.524230 0.078 Uiso 1 1 d R U . . .
H5WB H 0.622551 0.331762 0.586210 0.078 Uiso 1 1 d R U . . .
O6 O 0.3382(2) 0.4850(2) 0.31045(12) 0.0445(7) Uani 1 1 d . . . . .
O7 O 0.8201(2) 0.2923(2) 0.10329(14) 0.0550(8) Uani 1 1 d . . . . .
O8 O 1.0360(2) 0.2997(2) 0.18459(13) 0.0517(7) Uani 1 1 d . . . . .
O9 O 1.0661(2) 0.5033(2) 0.20375(12) 0.0439(7) Uani 1 1 d . . . . .
O10 O 0.8810(2) 0.7070(2) 0.13903(13) 0.0496(7) Uani 1 1 d . . . . .
O11 O 0.6671(2) 0.7125(2) 0.05860(15) 0.0565(8) Uani 1 1 d . . . . .
O12 O 0.6309(2) 0.5021(2) 0.04424(13) 0.0479(7) Uani 1 1 d . . . . .
N1 N 0.5439(2) 0.2581(2) 0.26702(13) 0.0320(7) Uani 1 1 d . . . . .
N2 N 0.6563(2) 0.2608(2) 0.15693(14) 0.0377(7) Uani 1 1 d . . . . .
N3 N 0.6922(2) 0.1673(2) 0.31908(14) 0.0347(7) Uani 1 1 d . . . . .
N4 N 0.8059(2) 0.1901(2) 0.20945(15) 0.0383(7) Uani 1 1 d . . . . .
N5 N 0.8405(2) 0.1651(2) 0.37172(15) 0.0353(7) Uani 1 1 d . . . . .
N6 N 0.9562(3) 0.1865(2) 0.26244(15) 0.0382(7) Uani 1 1 d . . . . .
N7 N 0.9219(2) 0.2508(2) 0.40357(15) 0.0355(7) Uani 1 1 d . . . . .
N8 N 1.0466(2) 0.2609(2) 0.29839(15) 0.0373(7) Uani 1 1 d . . . . .
N9 N 0.9464(2) 0.3995(2) 0.41889(14) 0.0329(7) Uani 1 1 d . . . . .
N10 N 1.0729(2) 0.4089(2) 0.31302(15) 0.0367(7) Uani 1 1 d . . . . .
N11 N 0.8871(2) 0.5656(2) 0.40166(14) 0.0330(7) Uani 1 1 d . . . . .
N12 N 1.0108(2) 0.5758(2) 0.29447(14) 0.0335(7) Uani 1 1 d . . . . .
N13 N 0.7474(2) 0.7178(2) 0.35244(13) 0.0330(7) Uani 1 1 d . . . . .
N14 N 0.8686(2) 0.7270(2) 0.24542(14) 0.0345(7) Uani 1 1 d . . . . .
N15 N 0.5981(2) 0.7986(2) 0.30005(14) 0.0332(7) Uani 1 1 d . . . . .
N16 N 0.7203(2) 0.8009(2) 0.19253(14) 0.0358(7) Uani 1 1 d . . . . .
N17 N 0.4531(2) 0.7979(2) 0.24450(14) 0.0353(7) Uani 1 1 d . . . . .
N18 N 0.5730(2) 0.8077(2) 0.13590(14) 0.0374(7) Uani 1 1 d . . . . .
N19 N 0.3604(2) 0.7235(2) 0.21098(13) 0.0335(7) Uani 1 1 d . . . . .
N20 N 0.4836(3) 0.7292(2) 0.10422(14) 0.0366(7) Uani 1 1 d . . . . .
N21 N 0.3314(2) 0.5739(2) 0.20001(14) 0.0336(7) Uani 1 1 d . . . . .
N22 N 0.4545(2) 0.5810(2) 0.09236(14) 0.0341(7) Uani 1 1 d . . . . .
N23 N 0.3966(2) 0.4077(2) 0.22169(14) 0.0342(7) Uani 1 1 d . . . . .
N24 N 0.5139(2) 0.4141(2) 0.11216(14) 0.0356(7) Uani 1 1 d . . . . .
C1 C 0.5887(3) 0.2344(2) 0.32511(17) 0.0301(8) Uani 1 1 d . . . . .
C2 C 0.6177(3) 0.2004(3) 0.21947(17) 0.0352(8) Uani 1 1 d . . . . .
H2 H 0.586085 0.153812 0.211973 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7244(3) 0.1445(3) 0.25363(18) 0.0353(8) Uani 1 1 d . . . . .
H3 H 0.748223 0.072058 0.257113 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7665(3) 0.2519(3) 0.15137(19) 0.0396(9) Uani 1 1 d . . . . .
C5 C 0.9244(3) 0.1487(3) 0.2155(2) 0.0412(9) Uani 1 1 d . . . . .
H5A H 0.966550 0.164690 0.171578 0.049 Uiso 1 1 calc R U . . .
H5B H 0.944402 0.076152 0.230267 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7589(3) 0.1183(3) 0.37249(18) 0.0357(8) Uani 1 1 d . . . . .
H6A H 0.797609 0.049106 0.369761 0.043 Uiso 1 1 calc R U . . .
H6B H 0.710261 0.117509 0.415056 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8245(3) 0.2296(3) 0.40989(17) 0.0318(8) Uani 1 1 d . . . . .
C8 C 0.9515(3) 0.1408(3) 0.33435(18) 0.0367(9) Uani 1 1 d . . . . .
H8 H 0.989660 0.068154 0.343449 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0103(3) 0.1966(3) 0.35928(18) 0.0353(8) Uani 1 1 d . . . . .
H9 H 1.072917 0.149749 0.382898 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0146(3) 0.2538(3) 0.24258(19) 0.0383(9) Uani 1 1 d . . . . .
C11 C 1.1235(3) 0.3136(3) 0.2948(2) 0.0413(9) Uani 1 1 d . . . . .
H11A H 1.178730 0.270984 0.324268 0.050 Uiso 1 1 calc R U . . .
H11B H 1.162136 0.324627 0.249323 0.050 Uiso 1 1 calc R U . . .
C12 C 0.9417(3) 0.2978(3) 0.44925(17) 0.0353(8) Uani 1 1 d . . . . .
H12A H 1.011426 0.256679 0.466270 0.042 Uiso 1 1 calc R U . . .
H12B H 0.882815 0.299812 0.487223 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8585(3) 0.4799(3) 0.42898(16) 0.0310(8) Uani 1 1 d . . . . .
C14 C 1.0455(3) 0.4264(3) 0.38090(17) 0.0315(8) Uani 1 1 d . . . . .
C15 C 1.1444(3) 0.3733(3) 0.4200(2) 0.0461(10) Uani 1 1 d . . . . .
H15A H 1.207138 0.394049 0.395181 0.069 Uiso 1 1 calc R U . . .
H15B H 1.162893 0.301955 0.426775 0.069 Uiso 1 1 calc R U . . .
H15C H 1.125465 0.390388 0.462851 0.069 Uiso 1 1 calc R U . . .
C16 C 1.0028(3) 0.5448(3) 0.36760(17) 0.0316(8) Uani 1 1 d . . . . .
C17 C 1.0692(3) 0.5900(3) 0.39425(19) 0.0396(9) Uani 1 1 d . . . . .
H17A H 1.145915 0.569252 0.374828 0.059 Uiso 1 1 calc R U . . .
H17B H 1.063681 0.566974 0.442280 0.059 Uiso 1 1 calc R U . . .
H17C H 1.039487 0.661927 0.382313 0.059 Uiso 1 1 calc R U . . .
C18 C 1.0500(3) 0.4966(3) 0.26464(18) 0.0351(8) Uani 1 1 d . . . . .
C19 C 0.9851(3) 0.6786(3) 0.25384(18) 0.0379(9) Uani 1 1 d . . . . .
H19A H 1.007467 0.718081 0.274585 0.045 Uiso 1 1 calc R U . . .
H19B H 1.028996 0.678393 0.209814 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8107(3) 0.6635(3) 0.40745(17) 0.0332(8) Uani 1 1 d . . . . .
H20A H 0.759229 0.655451 0.448568 0.040 Uiso 1 1 calc R U . . .
H20B H 0.852769 0.703657 0.411621 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6352(3) 0.7337(3) 0.35773(16) 0.0307(8) Uani 1 1 d . . . . .
C22 C 0.7882(3) 0.7810(3) 0.29192(17) 0.0329(8) Uani 1 1 d . . . . .
H22 H 0.814853 0.828662 0.302356 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6846(3) 0.8353(3) 0.25463(16) 0.0313(8) Uani 1 1 d . . . . .
H23 H 0.664721 0.908445 0.245921 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8282(3) 0.7413(3) 0.18775(18) 0.0361(9) Uani 1 1 d . . . . .
C25 C 0.6606(3) 0.8482(3) 0.13461(17) 0.0377(9) Uani 1 1 d . . . . .
H25A H 0.713285 0.840125 0.094160 0.045 Uiso 1 1 calc R U . . .
H25B H 0.627822 0.919629 0.132407 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4817(3) 0.8393(3) 0.29023(18) 0.0363(9) Uani 1 1 d . . . . .
H26A H 0.463044 0.911486 0.273096 0.044 Uiso 1 1 calc R U . . .
H26B H 0.436395 0.826923 0.333495 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3901(3) 0.7344(3) 0.26580(18) 0.0343(8) Uani 1 1 d . . . . .
C28 C 0.4618(3) 0.8389(3) 0.17210(17) 0.0322(8) Uani 1 1 d . . . . .
H28 H 0.427747 0.912089 0.160756 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3989(3) 0.7853(3) 0.14854(16) 0.0324(8) Uani 1 1 d . . . . .
H29 H 0.336660 0.833563 0.125197 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5832(3) 0.7464(3) 0.09581(18) 0.0394(9) Uani 1 1 d . . . . .
C31 C 0.4593(3) 0.6814(3) 0.06080(17) 0.0395(9) Uani 1 1 d . . . . .
H31A H 0.388365 0.722616 0.045251 0.047 Uiso 1 1 calc R U . . .
H31B H 0.515950 0.678677 0.021695 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2826(3) 0.6719(3) 0.21561(18) 0.0336(8) Uani 1 1 d . . . . .
H32A H 0.228466 0.713844 0.185282 0.040 Uiso 1 1 calc R U . . .
H32B H 0.242667 0.663795 0.260897 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3557(3) 0.4884(3) 0.24978(17) 0.0330(8) Uani 1 1 d . . . . .
C34 C 0.3563(3) 0.5550(3) 0.13235(16) 0.0322(8) Uani 1 1 d . . . . .
C35 C 0.2550(3) 0.6059(3) 0.09492(19) 0.0399(9) Uani 1 1 d . . . . .
H35A H 0.193938 0.583357 0.120860 0.060 Uiso 1 1 calc R U . . .
H35B H 0.272781 0.588935 0.052113 0.060 Uiso 1 1 calc R U . . .
H35C H 0.234573 0.677381 0.088249 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4001(3) 0.4352(3) 0.14829(16) 0.0318(8) Uani 1 1 d . . . . .
C37 C 0.3313(3) 0.3879(3) 0.12658(19) 0.0409(9) Uani 1 1 d . . . . .
H37A H 0.360807 0.316089 0.140251 0.061 Uiso 1 1 calc R U . . .
H37B H 0.334173 0.408076 0.078575 0.061 Uiso 1 1 calc R U . . .
H37C H 0.255385 0.409784 0.147220 0.061 Uiso 1 1 calc R U . . .
C38 C 0.5421(3) 0.4994(3) 0.07997(17) 0.0341(8) Uani 1 1 d . . . . .
C39 C 0.4255(3) 0.3062(3) 0.26319(18) 0.0358(8) Uani 1 1 d . . . . .
H39A H 0.399384 0.265685 0.245612 0.043 Uiso 1 1 calc R U . . .
H39B H 0.386486 0.307608 0.308299 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5891(3) 0.3166(3) 0.10372(18) 0.0397(9) Uani 1 1 d . . . . .
H40A H 0.545635 0.276978 0.100444 0.048 Uiso 1 1 calc R U . . .
H40B H 0.638031 0.325777 0.061591 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4454(3) 0.10811(18) 0.1510(2) 0.237(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8364(3) -0.0102(3) 0.14259(16) 0.2148(18) Uani 1 1 d . . . . .
Cl3 Cl 0.9717(3) 0.86941(18) 0.3516(3) 0.268(3) Uani 1 1 d . . . . .
O13 O 0.8058(5) 0.4977(5) 0.2732(2) 0.144(2) Uani 1 1 d . . . . .
O14 O 0.6518(5) 0.4756(6) 0.2676(3) 0.143(2) Uani 1 1 d . . . . .
H14 H 0.632499 0.488723 0.304637 0.215 Uiso 1 1 calc R U . . .
N25 N 0.8819(4) 0.5067(3) 0.1403(2) 0.0832(14) Uani 1 1 d . . . . .
H25C H 0.935852 0.460678 0.162729 0.100 Uiso 1 1 calc R U . . .
H25D H 0.879709 0.567718 0.140916 0.100 Uiso 1 1 calc R U . . .
H25E H 0.895235 0.501122 0.097937 0.100 Uiso 1 1 calc R U . . .
C41 C 0.7484(5) 0.4884(5) 0.2421(3) 0.0787(16) Uani 1 1 d . . . . .
C42 C 0.7772(6) 0.4917(5) 0.1713(3) 0.0878(18) Uani 1 1 d . . . . .
H42A H 0.777483 0.429200 0.164420 0.105 Uiso 1 1 calc R U . . .
H42B H 0.719070 0.545378 0.148097 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.401(3) . ?
Ca1 O1W 2.994(4) . ?
Ca1 O2 2.450(3) . ?
Ca1 O2W 2.364(3) . ?
Ca1 O3W 2.436(4) . ?
Ca1 O4 2.460(3) 2_666 ?
Ca1 O4W 2.388(3) . ?
Ca1 O5W 2.447(3) . ?
O1 C1 1.235(4) . ?
O1W H1WA 0.9541 . ?
O1W H1WB 0.9552 . ?
O2 C7 1.228(4) . ?
O2W H2WA 0.9980 . ?
O2W H2WB 0.9874 . ?
O3 C13 1.249(4) . ?
O3W H3WA 0.8673 . ?
O3W H3WB 0.8665 . ?
O4 C21 1.223(4) . ?
O4W H4WA 0.9679 . ?
O4W H4WB 0.9673 . ?
O5 C27 1.222(4) . ?
O5W H5WA 0.9154 . ?
O5W H5WB 0.9137 . ?
O6 C33 1.233(4) . ?
O7 C4 1.216(5) . ?
O8 C10 1.230(4) . ?
O9 C18 1.229(4) . ?
O10 C24 1.228(4) . ?
O11 C30 1.223(4) . ?
O12 C38 1.230(4) . ?
N1 C1 1.371(4) . ?
N1 C2 1.454(4) . ?
N1 C39 1.453(4) . ?
N2 C2 1.448(5) . ?
N2 C4 1.371(5) . ?
N2 C40 1.441(5) . ?
N3 C1 1.355(4) . ?
N3 C3 1.445(4) . ?
N3 C6 1.432(4) . ?
N4 C3 1.458(5) . ?
N4 C4 1.369(5) . ?
N4 C5 1.458(5) . ?
N5 C6 1.453(5) . ?
N5 C7 1.348(5) . ?
N5 C8 1.449(5) . ?
N6 C5 1.459(5) . ?
N6 C8 1.458(5) . ?
N6 C10 1.372(5) . ?
N7 C7 1.379(4) . ?
N7 C9 1.453(5) . ?
N7 C12 1.450(5) . ?
N8 C9 1.443(5) . ?
N8 C10 1.374(5) . ?
N8 C11 1.448(5) . ?
N9 C12 1.457(5) . ?
N9 C13 1.345(5) . ?
N9 C14 1.471(4) . ?
N10 C11 1.440(5) . ?
N10 C14 1.466(4) . ?
N10 C18 1.367(5) . ?
N11 C13 1.365(5) . ?
N11 C16 1.474(4) . ?
N11 C20 1.444(5) . ?
N12 C16 1.459(4) . ?
N12 C18 1.365(5) . ?
N12 C19 1.458(5) . ?
N13 C20 1.439(4) . ?
N13 C21 1.375(4) . ?
N13 C22 1.452(4) . ?
N14 C19 1.449(5) . ?
N14 C22 1.438(5) . ?
N14 C24 1.362(5) . ?
N15 C21 1.365(4) . ?
N15 C23 1.452(4) . ?
N15 C26 1.451(4) . ?
N16 C23 1.456(4) . ?
N16 C24 1.357(5) . ?
N16 C25 1.453(5) . ?
N17 C26 1.452(5) . ?
N17 C27 1.369(5) . ?
N17 C28 1.456(4) . ?
N18 C25 1.455(5) . ?
N18 C28 1.450(5) . ?
N18 C30 1.361(5) . ?
N19 C27 1.365(5) . ?
N19 C29 1.456(4) . ?
N19 C32 1.441(5) . ?
N20 C29 1.444(4) . ?
N20 C30 1.371(5) . ?
N20 C31 1.449(5) . ?
N21 C32 1.450(4) . ?
N21 C33 1.364(5) . ?
N21 C34 1.471(4) . ?
N22 C31 1.444(5) . ?
N22 C34 1.468(4) . ?
N22 C38 1.365(5) . ?
N23 C33 1.360(5) . ?
N23 C36 1.469(4) . ?
N23 C39 1.450(5) . ?
N24 C36 1.467(4) . ?
N24 C38 1.372(5) . ?
N24 C40 1.449(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.549(5) . ?
C3 H3 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8 0.9800 . ?
C8 C9 1.557(5) . ?
C9 H9 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.523(5) . ?
C14 C16 1.581(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.535(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 H22 0.9800 . ?
C22 C23 1.550(5) . ?
C23 H23 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C29 1.555(5) . ?
C29 H29 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 C35 1.526(5) . ?
C34 C36 1.596(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.523(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O13 C41 1.164(7) . ?
O14 H14 0.8200 . ?
O14 C41 1.305(8) . ?
N25 H25C 0.8900 . ?
N25 H25D 0.8900 . ?
N25 H25E 0.8900 . ?
N25 C42 1.432(7) . ?
C41 C42 1.441(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1W 78.38(10) . . ?
O1 Ca1 O2 82.89(9) . . ?
O1 Ca1 O3W 72.90(12) . . ?
O1 Ca1 O4 143.23(9) . 2_666 ?
O1 Ca1 O5W 142.72(10) . . ?
O2 Ca1 O1W 65.45(9) . . ?
O2 Ca1 O4 133.59(9) . 2_666 ?
O2W Ca1 O1 75.17(9) . . ?
O2W Ca1 O1W 65.42(11) . . ?
O2W Ca1 O2 129.11(10) . . ?
O2W Ca1 O3W 82.72(15) . . ?
O2W Ca1 O4 81.63(9) . 2_666 ?
O2W Ca1 O4W 156.94(12) . . ?
O2W Ca1 O5W 101.34(11) . . ?
O3W Ca1 O1W 141.57(13) . . ?
O3W Ca1 O2 133.23(15) . . ?
O3W Ca1 O4 76.22(12) . 2_666 ?
O3W Ca1 O5W 144.25(12) . . ?
O4 Ca1 O1W 117.08(10) 2_666 . ?
O4W Ca1 O1 107.71(11) . . ?
O4W Ca1 O1W 137.55(12) . . ?
O4W Ca1 O2 73.56(11) . . ?
O4W Ca1 O3W 76.61(16) . . ?
O4W Ca1 O4 83.61(10) . 2_666 ?
O4W Ca1 O5W 89.85(12) . . ?
O5W Ca1 O1W 67.05(10) . . ?
O5W Ca1 O2 70.66(9) . . ?
O5W Ca1 O4 69.42(9) . 2_666 ?
C1 O1 Ca1 151.7(2) . . ?
Ca1 O1W H1WA 112.6 . . ?
Ca1 O1W H1WB 112.8 . . ?
H1WA O1W H1WB 101.1 . . ?
C7 O2 Ca1 150.9(2) . . ?
Ca1 O2W H2WA 134.4 . . ?
Ca1 O2W H2WB 112.5 . . ?
H2WA O2W H2WB 112.8 . . ?
Ca1 O3W H3WA 127.7 . . ?
Ca1 O3W H3WB 127.7 . . ?
H3WA O3W H3WB 104.6 . . ?
C21 O4 Ca1 147.7(2) . 2_666 ?
Ca1 O4W H4WA 127.9 . . ?
Ca1 O4W H4WB 127.8 . . ?
H4WA O4W H4WB 104.3 . . ?
Ca1 O5W H5WA 112.5 . . ?
Ca1 O5W H5WB 112.3 . . ?
H5WA O5W H5WB 101.7 . . ?
C1 N1 C2 111.6(3) . . ?
C1 N1 C39 122.7(3) . . ?
C39 N1 C2 122.4(3) . . ?
C4 N2 C2 112.7(3) . . ?
C4 N2 C40 123.6(3) . . ?
C40 N2 C2 123.5(3) . . ?
C1 N3 C3 112.0(3) . . ?
C1 N3 C6 124.4(3) . . ?
C6 N3 C3 123.4(3) . . ?
C3 N4 C5 122.5(3) . . ?
C4 N4 C3 111.9(3) . . ?
C4 N4 C5 122.5(3) . . ?
C7 N5 C6 123.6(3) . . ?
C7 N5 C8 112.6(3) . . ?
C8 N5 C6 123.5(3) . . ?
C8 N6 C5 123.2(3) . . ?
C10 N6 C5 123.4(3) . . ?
C10 N6 C8 112.1(3) . . ?
C7 N7 C9 111.6(3) . . ?
C7 N7 C12 123.1(3) . . ?
C12 N7 C9 123.3(3) . . ?
C9 N8 C11 123.6(3) . . ?
C10 N8 C9 112.4(3) . . ?
C10 N8 C11 123.3(3) . . ?
C12 N9 C14 125.9(3) . . ?
C13 N9 C12 121.0(3) . . ?
C13 N9 C14 112.9(3) . . ?
C11 N10 C14 127.1(3) . . ?
C18 N10 C11 120.7(3) . . ?
C18 N10 C14 112.1(3) . . ?
C13 N11 C16 112.1(3) . . ?
C13 N11 C20 122.3(3) . . ?
C20 N11 C16 125.6(3) . . ?
C18 N12 C16 113.0(3) . . ?
C18 N12 C19 120.5(3) . . ?
C19 N12 C16 126.4(3) . . ?
C20 N13 C22 122.9(3) . . ?
C21 N13 C20 123.2(3) . . ?
C21 N13 C22 112.5(3) . . ?
C22 N14 C19 123.1(3) . . ?
C24 N14 C19 123.5(3) . . ?
C24 N14 C22 112.5(3) . . ?
C21 N15 C23 112.3(3) . . ?
C21 N15 C26 123.6(3) . . ?
C26 N15 C23 123.3(3) . . ?
C24 N16 C23 112.1(3) . . ?
C24 N16 C25 122.4(3) . . ?
C25 N16 C23 123.1(3) . . ?
C26 N17 C28 123.1(3) . . ?
C27 N17 C26 122.7(3) . . ?
C27 N17 C28 112.3(3) . . ?
C28 N18 C25 123.9(3) . . ?
C30 N18 C25 122.6(3) . . ?
C30 N18 C28 113.0(3) . . ?
C27 N19 C29 112.4(3) . . ?
C27 N19 C32 123.3(3) . . ?
C32 N19 C29 123.4(3) . . ?
C29 N20 C31 123.3(3) . . ?
C30 N20 C29 112.3(3) . . ?
C30 N20 C31 122.7(3) . . ?
C32 N21 C34 125.6(3) . . ?
C33 N21 C32 121.0(3) . . ?
C33 N21 C34 113.4(3) . . ?
C31 N22 C34 125.9(3) . . ?
C38 N22 C31 120.4(3) . . ?
C38 N22 C34 113.3(3) . . ?
C33 N23 C36 113.4(3) . . ?
C33 N23 C39 120.9(3) . . ?
C39 N23 C36 125.6(3) . . ?
C38 N24 C36 113.0(3) . . ?
C38 N24 C40 120.5(3) . . ?
C40 N24 C36 126.3(3) . . ?
O1 C1 N1 125.3(3) . . ?
O1 C1 N3 125.5(3) . . ?
N3 C1 N1 109.2(3) . . ?
N1 C2 H2 112.0 . . ?
N1 C2 C3 102.9(3) . . ?
N2 C2 N1 114.2(3) . . ?
N2 C2 H2 112.0 . . ?
N2 C2 C3 103.1(3) . . ?
C3 C2 H2 112.0 . . ?
N3 C3 N4 114.3(3) . . ?
N3 C3 C2 103.7(3) . . ?
N3 C3 H3 111.6 . . ?
N4 C3 C2 103.3(3) . . ?
N4 C3 H3 111.6 . . ?
C2 C3 H3 111.6 . . ?
O7 C4 N2 126.0(4) . . ?
O7 C4 N4 125.7(4) . . ?
N4 C4 N2 108.2(3) . . ?
N4 C5 N6 113.5(3) . . ?
N4 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
N6 C5 H5A 108.9 . . ?
N6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N3 C6 N5 114.1(3) . . ?
N3 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
N5 C6 H6A 108.7 . . ?
N5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N5 126.1(3) . . ?
O2 C7 N7 124.7(3) . . ?
N5 C7 N7 109.2(3) . . ?
N5 C8 N6 114.3(3) . . ?
N5 C8 H8 111.9 . . ?
N5 C8 C9 103.2(3) . . ?
N6 C8 H8 111.9 . . ?
N6 C8 C9 103.1(3) . . ?
C9 C8 H8 111.9 . . ?
N7 C9 C8 103.2(3) . . ?
N7 C9 H9 111.9 . . ?
N8 C9 N7 113.7(3) . . ?
N8 C9 C8 103.7(3) . . ?
N8 C9 H9 111.9 . . ?
C8 C9 H9 111.9 . . ?
O8 C10 N6 126.0(4) . . ?
O8 C10 N8 125.4(4) . . ?
N6 C10 N8 108.6(3) . . ?
N8 C11 H11A 108.5 . . ?
N8 C11 H11B 108.5 . . ?
N10 C11 N8 114.9(3) . . ?
N10 C11 H11A 108.5 . . ?
N10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N7 C12 N9 114.0(3) . . ?
N7 C12 H12A 108.8 . . ?
N7 C12 H12B 108.8 . . ?
N9 C12 H12A 108.8 . . ?
N9 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N9 125.3(3) . . ?
O3 C13 N11 124.6(3) . . ?
N9 C13 N11 109.9(3) . . ?
N9 C14 C15 110.9(3) . . ?
N9 C14 C16 102.5(3) . . ?
N10 C14 N9 112.8(3) . . ?
N10 C14 C15 111.6(3) . . ?
N10 C14 C16 103.1(3) . . ?
C15 C14 C16 115.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N11 C16 C14 102.5(3) . . ?
N11 C16 C17 111.3(3) . . ?
N12 C16 N11 113.3(3) . . ?
N12 C16 C14 102.4(3) . . ?
N12 C16 C17 111.6(3) . . ?
C17 C16 C14 115.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 N10 125.4(4) . . ?
O9 C18 N12 125.3(3) . . ?
N12 C18 N10 109.2(3) . . ?
N12 C19 H19A 108.7 . . ?
N12 C19 H19B 108.7 . . ?
N14 C19 N12 114.3(3) . . ?
N14 C19 H19A 108.7 . . ?
N14 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N11 C20 H20A 108.5 . . ?
N11 C20 H20B 108.5 . . ?
N13 C20 N11 115.3(3) . . ?
N13 C20 H20A 108.5 . . ?
N13 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O4 C21 N13 125.8(3) . . ?
O4 C21 N15 126.0(3) . . ?
N15 C21 N13 108.3(3) . . ?
N13 C22 H22 111.7 . . ?
N13 C22 C23 103.0(3) . . ?
N14 C22 N13 114.6(3) . . ?
N14 C22 H22 111.7 . . ?
N14 C22 C23 103.5(3) . . ?
C23 C22 H22 111.7 . . ?
N15 C23 N16 114.5(3) . . ?
N15 C23 C22 103.7(3) . . ?
N15 C23 H23 111.7 . . ?
N16 C23 C22 103.0(3) . . ?
N16 C23 H23 111.7 . . ?
C22 C23 H23 111.7 . . ?
O10 C24 N14 125.6(3) . . ?
O10 C24 N16 125.6(3) . . ?
N16 C24 N14 108.9(3) . . ?
N16 C25 N18 113.7(3) . . ?
N16 C25 H25A 108.8 . . ?
N16 C25 H25B 108.8 . . ?
N18 C25 H25A 108.8 . . ?
N18 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N15 C26 N17 114.3(3) . . ?
N15 C26 H26A 108.7 . . ?
N15 C26 H26B 108.7 . . ?
N17 C26 H26A 108.7 . . ?
N17 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
O5 C27 N17 125.9(3) . . ?
O5 C27 N19 125.4(4) . . ?
N19 C27 N17 108.8(3) . . ?
N17 C28 H28 111.8 . . ?
N17 C28 C29 103.2(3) . . ?
N18 C28 N17 114.9(3) . . ?
N18 C28 H28 111.8 . . ?
N18 C28 C29 102.7(3) . . ?
C29 C28 H28 111.8 . . ?
N19 C29 C28 103.3(3) . . ?
N19 C29 H29 111.6 . . ?
N20 C29 N19 114.5(3) . . ?
N20 C29 C28 103.6(3) . . ?
N20 C29 H29 111.6 . . ?
C28 C29 H29 111.6 . . ?
O11 C30 N18 125.7(4) . . ?
O11 C30 N20 125.9(4) . . ?
N18 C30 N20 108.3(3) . . ?
N20 C31 H31A 108.7 . . ?
N20 C31 H31B 108.7 . . ?
N22 C31 N20 114.2(3) . . ?
N22 C31 H31A 108.7 . . ?
N22 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N19 C32 N21 115.3(3) . . ?
N19 C32 H32A 108.5 . . ?
N19 C32 H32B 108.5 . . ?
N21 C32 H32A 108.5 . . ?
N21 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
O6 C33 N21 125.3(3) . . ?
O6 C33 N23 125.8(3) . . ?
N23 C33 N21 108.9(3) . . ?
N21 C34 C35 111.6(3) . . ?
N21 C34 C36 102.0(3) . . ?
N22 C34 N21 113.1(3) . . ?
N22 C34 C35 111.6(3) . . ?
N22 C34 C36 102.2(3) . . ?
C35 C34 C36 115.8(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N23 C36 C34 102.3(3) . . ?
N23 C36 C37 111.4(3) . . ?
N24 C36 N23 113.1(3) . . ?
N24 C36 C34 102.5(3) . . ?
N24 C36 C37 111.9(3) . . ?
C37 C36 C34 115.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 N22 125.6(3) . . ?
O12 C38 N24 125.5(3) . . ?
N22 C38 N24 108.9(3) . . ?
N1 C39 H39A 108.6 . . ?
N1 C39 H39B 108.6 . . ?
N23 C39 N1 114.5(3) . . ?
N23 C39 H39A 108.6 . . ?
N23 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
N2 C40 N24 114.7(3) . . ?
N2 C40 H40A 108.6 . . ?
N2 C40 H40B 108.6 . . ?
N24 C40 H40A 108.6 . . ?
N24 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C41 O14 H14 109.5 . . ?
H25C N25 H25D 109.5 . . ?
H25C N25 H25E 109.5 . . ?
H25D N25 H25E 109.5 . . ?
C42 N25 H25C 109.5 . . ?
C42 N25 H25D 109.5 . . ?
C42 N25 H25E 109.5 . . ?
O13 C41 O14 123.5(6) . . ?
O13 C41 C42 122.7(6) . . ?
O14 C41 C42 113.8(6) . . ?
N25 C42 C41 116.4(5) . . ?
N25 C42 H42A 108.2 . . ?
N25 C42 H42B 108.2 . . ?
C41 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 N1 -173.6(3) . . . . ?
Ca1 O1 C1 N3 7.8(7) . . . . ?
Ca1 O2 C7 N5 -8.5(7) . . . . ?
Ca1 O2 C7 N7 172.8(3) . . . . ?
Ca1 O4 C21 N13 89.2(5) 2_666 . . . ?
Ca1 O4 C21 N15 -89.0(5) 2_666 . . . ?
N1 C2 C3 N3 7.2(3) . . . . ?
N1 C2 C3 N4 -112.3(3) . . . . ?
N2 C2 C3 N3 126.2(3) . . . . ?
N2 C2 C3 N4 6.6(3) . . . . ?
N5 C8 C9 N7 -4.1(3) . . . . ?
N5 C8 C9 N8 -122.9(3) . . . . ?
N6 C8 C9 N7 115.2(3) . . . . ?
N6 C8 C9 N8 -3.6(3) . . . . ?
N9 C14 C16 N11 1.3(3) . . . . ?
N9 C14 C16 N12 -116.3(3) . . . . ?
N9 C14 C16 C17 122.4(3) . . . . ?
N10 C14 C16 N11 118.6(3) . . . . ?
N10 C14 C16 N12 1.0(3) . . . . ?
N10 C14 C16 C17 -120.3(3) . . . . ?
N13 C22 C23 N15 2.1(3) . . . . ?
N13 C22 C23 N16 -117.5(3) . . . . ?
N14 C22 C23 N15 121.7(3) . . . . ?
N14 C22 C23 N16 2.1(3) . . . . ?
N17 C28 C29 N19 1.6(3) . . . . ?
N17 C28 C29 N20 -118.1(3) . . . . ?
N18 C28 C29 N19 121.3(3) . . . . ?
N18 C28 C29 N20 1.7(3) . . . . ?
N21 C34 C36 N23 -2.2(3) . . . . ?
N21 C34 C36 N24 -119.6(3) . . . . ?
N21 C34 C36 C37 118.7(3) . . . . ?
N22 C34 C36 N23 115.0(3) . . . . ?
N22 C34 C36 N24 -2.4(3) . . . . ?
N22 C34 C36 C37 -124.1(3) . . . . ?
C1 N1 C2 N2 -117.5(3) . . . . ?
C1 N1 C2 C3 -6.6(4) . . . . ?
C1 N1 C39 N23 112.8(4) . . . . ?
C1 N3 C3 N4 105.8(3) . . . . ?
C1 N3 C3 C2 -5.9(4) . . . . ?
C1 N3 C6 N5 -97.6(4) . . . . ?
C2 N1 C1 O1 -175.6(3) . . . . ?
C2 N1 C1 N3 3.2(4) . . . . ?
C2 N1 C39 N23 -89.3(4) . . . . ?
C2 N2 C4 O7 177.8(4) . . . . ?
C2 N2 C4 N4 -2.4(4) . . . . ?
C2 N2 C40 N24 83.3(4) . . . . ?
C3 N3 C1 O1 -179.2(3) . . . . ?
C3 N3 C1 N1 2.0(4) . . . . ?
C3 N3 C6 N5 87.5(4) . . . . ?
C3 N4 C4 O7 -173.0(4) . . . . ?
C3 N4 C4 N2 7.3(4) . . . . ?
C3 N4 C5 N6 -88.1(4) . . . . ?
C4 N2 C2 N1 107.9(3) . . . . ?
C4 N2 C2 C3 -2.9(4) . . . . ?
C4 N2 C40 N24 -102.8(4) . . . . ?
C4 N4 C3 N3 -120.7(3) . . . . ?
C4 N4 C3 C2 -8.7(4) . . . . ?
C4 N4 C5 N6 113.7(4) . . . . ?
C5 N4 C3 N3 79.0(4) . . . . ?
C5 N4 C3 C2 -169.1(3) . . . . ?
C5 N4 C4 O7 -12.6(6) . . . . ?
C5 N4 C4 N2 167.6(3) . . . . ?
C5 N6 C8 N5 -77.4(4) . . . . ?
C5 N6 C8 C9 171.4(3) . . . . ?
C5 N6 C10 O8 9.2(6) . . . . ?
C5 N6 C10 N8 -170.2(3) . . . . ?
C6 N3 C1 O1 5.4(6) . . . . ?
C6 N3 C1 N1 -173.4(3) . . . . ?
C6 N3 C3 N4 -78.7(4) . . . . ?
C6 N3 C3 C2 169.5(3) . . . . ?
C6 N5 C7 O2 -6.1(6) . . . . ?
C6 N5 C7 N7 172.8(3) . . . . ?
C6 N5 C8 N6 77.9(4) . . . . ?
C6 N5 C8 C9 -171.0(3) . . . . ?
C7 N5 C6 N3 98.0(4) . . . . ?
C7 N5 C8 N6 -107.2(3) . . . . ?
C7 N5 C8 C9 3.9(4) . . . . ?
C7 N7 C9 N8 114.8(3) . . . . ?
C7 N7 C9 C8 3.2(4) . . . . ?
C7 N7 C12 N9 -111.6(4) . . . . ?
C8 N5 C6 N3 -87.7(4) . . . . ?
C8 N5 C7 O2 179.0(3) . . . . ?
C8 N5 C7 N7 -2.1(4) . . . . ?
C8 N6 C5 N4 87.2(4) . . . . ?
C8 N6 C10 O8 176.4(4) . . . . ?
C8 N6 C10 N8 -2.9(4) . . . . ?
C9 N7 C7 O2 178.0(3) . . . . ?
C9 N7 C7 N5 -0.9(4) . . . . ?
C9 N7 C12 N9 86.2(4) . . . . ?
C9 N8 C10 O8 -179.1(3) . . . . ?
C9 N8 C10 N6 0.3(4) . . . . ?
C9 N8 C11 N10 -85.0(4) . . . . ?
C10 N6 C5 N4 -107.0(4) . . . . ?
C10 N6 C8 N5 115.3(3) . . . . ?
C10 N6 C8 C9 4.1(4) . . . . ?
C10 N8 C9 N7 -109.1(3) . . . . ?
C10 N8 C9 C8 2.2(4) . . . . ?
C10 N8 C11 N10 105.8(4) . . . . ?
C11 N8 C9 N7 80.6(4) . . . . ?
C11 N8 C9 C8 -168.0(3) . . . . ?
C11 N8 C10 O8 -8.8(6) . . . . ?
C11 N8 C10 N6 170.6(3) . . . . ?
C11 N10 C14 N9 -75.0(4) . . . . ?
C11 N10 C14 C15 50.6(5) . . . . ?
C11 N10 C14 C16 175.2(3) . . . . ?
C11 N10 C18 O9 2.2(5) . . . . ?
C11 N10 C18 N12 -175.4(3) . . . . ?
C12 N7 C7 O2 14.0(5) . . . . ?
C12 N7 C7 N5 -164.9(3) . . . . ?
C12 N7 C9 N8 -81.2(4) . . . . ?
C12 N7 C9 C8 167.2(3) . . . . ?
C12 N9 C13 O3 -3.2(5) . . . . ?
C12 N9 C13 N11 173.5(3) . . . . ?
C12 N9 C14 N10 75.3(4) . . . . ?
C12 N9 C14 C15 -50.7(4) . . . . ?
C12 N9 C14 C16 -174.5(3) . . . . ?
C13 N9 C12 N7 100.7(4) . . . . ?
C13 N9 C14 N10 -110.4(3) . . . . ?
C13 N9 C14 C15 123.6(3) . . . . ?
C13 N9 C14 C16 -0.2(4) . . . . ?
C13 N11 C16 N12 107.5(3) . . . . ?
C13 N11 C16 C14 -2.1(3) . . . . ?
C13 N11 C16 C17 -125.9(3) . . . . ?
C13 N11 C20 N13 -93.4(4) . . . . ?
C14 N9 C12 N7 -85.4(4) . . . . ?
C14 N9 C13 O3 -177.8(3) . . . . ?
C14 N9 C13 N11 -1.2(4) . . . . ?
C14 N10 C11 N8 84.2(4) . . . . ?
C14 N10 C18 O9 179.3(3) . . . . ?
C14 N10 C18 N12 1.8(4) . . . . ?
C15 C14 C16 N11 -119.4(3) . . . . ?
C15 C14 C16 N12 123.0(3) . . . . ?
C15 C14 C16 C17 1.7(4) . . . . ?
C16 N11 C13 O3 178.8(3) . . . . ?
C16 N11 C13 N9 2.1(4) . . . . ?
C16 N11 C20 N13 87.5(4) . . . . ?
C16 N12 C18 O9 -178.6(3) . . . . ?
C16 N12 C18 N10 -1.0(4) . . . . ?
C16 N12 C19 N14 -85.7(4) . . . . ?
C18 N10 C11 N8 -99.1(4) . . . . ?
C18 N10 C14 N9 108.1(3) . . . . ?
C18 N10 C14 C15 -126.3(3) . . . . ?
C18 N10 C14 C16 -1.8(4) . . . . ?
C18 N12 C16 N11 -109.8(3) . . . . ?
C18 N12 C16 C14 -0.1(4) . . . . ?
C18 N12 C16 C17 123.8(3) . . . . ?
C18 N12 C19 N14 96.7(4) . . . . ?
C19 N12 C16 N11 72.5(4) . . . . ?
C19 N12 C16 C14 -177.8(3) . . . . ?
C19 N12 C16 C17 -54.0(4) . . . . ?
C19 N12 C18 O9 -0.7(5) . . . . ?
C19 N12 C18 N10 176.9(3) . . . . ?
C19 N14 C22 N13 -79.5(4) . . . . ?
C19 N14 C22 C23 169.2(3) . . . . ?
C19 N14 C24 O10 7.9(6) . . . . ?
C19 N14 C24 N16 -171.3(3) . . . . ?
C20 N11 C13 O3 -0.4(5) . . . . ?
C20 N11 C13 N9 -177.1(3) . . . . ?
C20 N11 C16 N12 -73.3(4) . . . . ?
C20 N11 C16 C14 177.1(3) . . . . ?
C20 N11 C16 C17 53.3(4) . . . . ?
C20 N13 C21 O4 -6.6(6) . . . . ?
C20 N13 C21 N15 171.9(3) . . . . ?
C20 N13 C22 N14 77.4(4) . . . . ?
C20 N13 C22 C23 -171.0(3) . . . . ?
C21 N13 C20 N11 108.7(4) . . . . ?
C21 N13 C22 N14 -116.4(3) . . . . ?
C21 N13 C22 C23 -4.8(4) . . . . ?
C21 N15 C23 N16 112.6(3) . . . . ?
C21 N15 C23 C22 1.2(4) . . . . ?
C21 N15 C26 N17 -107.3(4) . . . . ?
C22 N13 C20 N11 -86.6(4) . . . . ?
C22 N13 C21 O4 -172.8(3) . . . . ?
C22 N13 C21 N15 5.7(4) . . . . ?
C22 N14 C19 N12 87.9(4) . . . . ?
C22 N14 C24 O10 177.1(4) . . . . ?
C22 N14 C24 N16 -2.1(4) . . . . ?
C23 N15 C21 O4 174.3(3) . . . . ?
C23 N15 C21 N13 -4.2(4) . . . . ?
C23 N15 C26 N17 83.5(4) . . . . ?
C23 N16 C24 O10 -175.6(3) . . . . ?
C23 N16 C24 N14 3.6(4) . . . . ?
C23 N16 C25 N18 -88.3(4) . . . . ?
C24 N14 C19 N12 -104.1(4) . . . . ?
C24 N14 C22 N13 111.2(3) . . . . ?
C24 N14 C22 C23 -0.1(4) . . . . ?
C24 N16 C23 N15 -115.3(3) . . . . ?
C24 N16 C23 C22 -3.5(4) . . . . ?
C24 N16 C25 N18 111.1(4) . . . . ?
C25 N16 C23 N15 82.3(4) . . . . ?
C25 N16 C23 C22 -165.9(3) . . . . ?
C25 N16 C24 O10 -13.0(6) . . . . ?
C25 N16 C24 N14 166.2(3) . . . . ?
C25 N18 C28 N17 -76.7(4) . . . . ?
C25 N18 C28 C29 172.1(3) . . . . ?
C25 N18 C30 O11 5.6(6) . . . . ?
C25 N18 C30 N20 -174.3(3) . . . . ?
C26 N15 C21 O4 4.1(6) . . . . ?
C26 N15 C21 N13 -174.4(3) . . . . ?
C26 N15 C23 N16 -77.2(4) . . . . ?
C26 N15 C23 C22 171.4(3) . . . . ?
C26 N17 C27 O5 -9.1(6) . . . . ?
C26 N17 C27 N19 168.9(3) . . . . ?
C26 N17 C28 N18 80.9(4) . . . . ?
C26 N17 C28 C29 -168.2(3) . . . . ?
C27 N17 C26 N15 109.1(4) . . . . ?
C27 N17 C28 N18 -114.5(3) . . . . ?
C27 N17 C28 C29 -3.5(4) . . . . ?
C27 N19 C29 N20 112.6(3) . . . . ?
C27 N19 C29 C28 0.7(4) . . . . ?
C27 N19 C32 N21 -106.8(4) . . . . ?
C28 N17 C26 N15 -87.8(4) . . . . ?
C28 N17 C27 O5 -173.9(4) . . . . ?
C28 N17 C27 N19 4.1(4) . . . . ?
C28 N18 C25 N16 83.1(4) . . . . ?
C28 N18 C30 O11 177.5(4) . . . . ?
C28 N18 C30 N20 -2.4(4) . . . . ?
C29 N19 C27 O5 175.1(4) . . . . ?
C29 N19 C27 N17 -2.9(4) . . . . ?
C29 N19 C32 N21 85.3(4) . . . . ?
C29 N20 C30 O11 -176.3(4) . . . . ?
C29 N20 C30 N18 3.6(4) . . . . ?
C29 N20 C31 N22 -86.9(4) . . . . ?
C30 N18 C25 N16 -105.9(4) . . . . ?
C30 N18 C28 N17 111.6(3) . . . . ?
C30 N18 C28 C29 0.4(4) . . . . ?
C30 N20 C29 N19 -115.0(3) . . . . ?
C30 N20 C29 C28 -3.3(4) . . . . ?
C30 N20 C31 N22 109.2(4) . . . . ?
C31 N20 C29 N19 79.6(4) . . . . ?
C31 N20 C29 C28 -168.6(3) . . . . ?
C31 N20 C30 O11 -10.8(6) . . . . ?
C31 N20 C30 N18 169.1(3) . . . . ?
C31 N22 C34 N21 -75.2(4) . . . . ?
C31 N22 C34 C35 51.6(4) . . . . ?
C31 N22 C34 C36 175.9(3) . . . . ?
C31 N22 C38 O12 2.1(5) . . . . ?
C31 N22 C38 N24 -176.0(3) . . . . ?
C32 N19 C27 O5 6.0(6) . . . . ?
C32 N19 C27 N17 -172.0(3) . . . . ?
C32 N19 C29 N20 -78.3(4) . . . . ?
C32 N19 C29 C28 169.8(3) . . . . ?
C32 N21 C33 O6 1.1(5) . . . . ?
C32 N21 C33 N23 177.9(3) . . . . ?
C32 N21 C34 N22 74.5(4) . . . . ?
C32 N21 C34 C35 -52.3(4) . . . . ?
C32 N21 C34 C36 -176.5(3) . . . . ?
C33 N21 C32 N19 96.4(4) . . . . ?
C33 N21 C34 N22 -107.3(3) . . . . ?
C33 N21 C34 C35 125.9(3) . . . . ?
C33 N21 C34 C36 1.7(4) . . . . ?
C33 N23 C36 N24 111.8(3) . . . . ?
C33 N23 C36 C34 2.3(4) . . . . ?
C33 N23 C36 C37 -121.1(3) . . . . ?
C33 N23 C39 N1 -100.8(4) . . . . ?
C34 N21 C32 N19 -85.6(4) . . . . ?
C34 N21 C33 O6 -177.2(3) . . . . ?
C34 N21 C33 N23 -0.4(4) . . . . ?
C34 N22 C31 N20 86.2(4) . . . . ?
C34 N22 C38 O12 175.2(3) . . . . ?
C34 N22 C38 N24 -3.0(4) . . . . ?
C35 C34 C36 N23 -123.6(3) . . . . ?
C35 C34 C36 N24 119.1(3) . . . . ?
C35 C34 C36 C37 -2.6(4) . . . . ?
C36 N23 C33 O6 175.4(3) . . . . ?
C36 N23 C33 N21 -1.3(4) . . . . ?
C36 N23 C39 N1 83.6(4) . . . . ?
C36 N24 C38 O12 -177.0(3) . . . . ?
C36 N24 C38 N22 1.1(4) . . . . ?
C36 N24 C40 N2 -88.1(4) . . . . ?
C38 N22 C31 N20 -101.7(4) . . . . ?
C38 N22 C34 N21 112.2(3) . . . . ?
C38 N22 C34 C35 -121.0(3) . . . . ?
C38 N22 C34 C36 3.4(4) . . . . ?
C38 N24 C36 N23 -108.5(3) . . . . ?
C38 N24 C36 C34 0.9(4) . . . . ?
C38 N24 C36 C37 124.7(3) . . . . ?
C38 N24 C40 N2 98.1(4) . . . . ?
C39 N1 C1 O1 -15.5(5) . . . . ?
C39 N1 C1 N3 163.3(3) . . . . ?
C39 N1 C2 N2 82.3(4) . . . . ?
C39 N1 C2 C3 -166.7(3) . . . . ?
C39 N23 C33 O6 -0.7(5) . . . . ?
C39 N23 C33 N21 -177.5(3) . . . . ?
C39 N23 C36 N24 -72.2(4) . . . . ?
C39 N23 C36 C34 178.2(3) . . . . ?
C39 N23 C36 C37 54.9(4) . . . . ?
C40 N2 C2 N1 -77.6(4) . . . . ?
C40 N2 C2 C3 171.6(3) . . . . ?
C40 N2 C4 O7 3.3(6) . . . . ?
C40 N2 C4 N4 -176.9(3) . . . . ?
C40 N24 C36 N23 77.2(4) . . . . ?
C40 N24 C36 C34 -173.3(3) . . . . ?
C40 N24 C36 C37 -49.6(4) . . . . ?
C40 N24 C38 O12 -2.4(5) . . . . ?
C40 N24 C38 N22 175.7(3) . . . . ?
O13 C41 C42 N25 0.4(10) . . . . ?
O14 C41 C42 N25 179.4(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 321 electrons were 
found in a volume of 950Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[H2O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.304 -0.600 0.038 950.5 320.8 '32 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

