# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_lkx0606-g_auto
_database_code_depnum_ccdc_archive 'CCDC 2457159'
loop_
_audit_author_name
_audit_author_address
'Mengran Liu'
;Tianjin University
China
;
_audit_update_record             
;
2025-06-06 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H27 Ca4 N5 O25, C13 H9 N'
_chemical_formula_sum            'C76 H36 Ca4 N6 O25'
_chemical_formula_weight         1593.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   24.8498(5)
_cell_length_b                   10.3567(2)
_cell_length_c                   33.9783(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.339(2)
_cell_angle_gamma                90
_cell_volume                     8744.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23226
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4370
_cell_measurement_theta_min      2.1560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.1
_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  0.0849
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            57128
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.964
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  51.00   0.50    0.05    --   45.56-125.00 120.00   62
  2  ω    -30.00  18.00   0.50    0.05    --   45.56 -19.00 -60.00   96
  3  ω    -25.00  45.00   0.50    0.05    --   45.56 -37.00-120.00  140
  4  ω    -30.00  11.00   0.50    0.05    --   45.56 -19.00-150.00   82
  5  ω     42.00 115.00   0.50    0.05    --  101.75-125.00-150.00  146
  6  ω     51.00  76.00   0.50    0.05    --  101.75 -94.00-152.00   50
  7  ω     35.00 116.00   0.50    0.05    --  101.75-125.00 -90.00  162
  8  ω     67.00 117.00   0.50    0.05    --  101.75-125.00   0.00  100
  9  ω     32.00 114.00   0.50    0.05    --  101.75-125.00  60.00  164
 10  ω     31.00  57.00   0.50    0.05    --  101.75 -94.00  30.00   52
 11  ω     75.00 107.00   0.50    0.05    --  101.75 -94.00  90.00   64
 12  ω     32.00  57.00   0.50    0.05    --  101.75-125.00   0.00   50
 13  ω    -25.00  76.00   0.50    0.05    --   45.56 -94.00-152.00  202
 14  ω     76.00 107.00   0.50    0.05    --  101.75 -94.00-120.00   62
 15  ω     73.00 108.00   0.50    0.05    --  101.75 -94.00  30.00   70
 16  ω     39.00  64.00   0.50    0.05    --  101.75 -94.00  90.00   50
 17  ω     47.00  73.00   0.50    0.05    --  101.75 -77.00  60.00   52
 18  ω     81.00 107.00   0.50    0.05    --  101.75 -77.00  90.00   52
 19  ω     74.00 101.00   0.50    0.05    --  101.75 -77.00  60.00   54
 20  ω     32.00  60.00   0.50    0.05    --  101.75 -77.00  90.00   56
 21  ω     30.00  68.00   0.50    0.05    --  101.75 -61.00  90.00   76
 22  ω     31.00  70.00   0.50    0.05    --  101.75 -61.00-120.00   78
 23  ω     31.00  72.00   0.50    0.05    --  101.75 -61.00-180.00   82
 24  ω    112.00 175.00   0.50    0.05    --  101.75  61.00 -90.00  126
 25  ω    144.00 170.00   0.50    0.05    --  101.75  45.00  60.00   52
 26  ω    129.00 174.00   0.50    0.05    --  101.75  45.00  30.00   90
 27  ω     97.00 122.00   0.50    0.05    --  101.75  45.00  60.00   50
 28  ω     87.00 113.00   0.50    0.05    --  101.75  45.00  30.00   52
 29  ω    138.00 174.00   0.50    0.05    --  101.75  94.00 -41.00   72
 30  ω     87.00 130.00   0.50    0.05    --  101.75  94.00 -41.00   86
 31  ω     89.00 161.00   0.50    0.05    --  101.75 125.00 150.00  144
 32  ω     -2.00  25.00   0.50    0.05    --  -45.56  19.00  90.00   54
 33  ω    -65.00 -27.00   0.50    0.05    -- -100.00  61.00 -30.00   76
 34  ω    -97.00 -71.00   0.50    0.05    -- -100.00  77.00 -30.00   52
 35  ω    -68.00 -38.00   0.50    0.05    -- -100.00  61.00-180.00   60
 36  ω    -60.00  27.00   0.50    0.05    --  -45.56  94.00 -41.00  174
 37  ω   -117.00 -43.00   0.50    0.05    --  -45.56 -37.00-180.00  148
 38  ω    -87.00 -46.00   0.50    0.05    -- -100.00  94.00 -41.00   82
 39  ω   -172.00-118.00   0.50    0.05    -- -100.00 -30.00 120.00  108
 40  ω   -148.00 -77.00   0.50    0.05    -- -100.00 -77.00   0.00  142
 41  ω   -171.00 -88.00   0.50    0.05    -- -100.00 -45.00-120.00  166
 42  ω   -171.00-121.00   0.50    0.05    -- -100.00 -94.00 -60.00  100
 43  ω   -140.00 -78.00   0.50    0.05    -- -100.00 -94.00-152.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145063000
_diffrn_orient_matrix_UB_12      0.1436200000
_diffrn_orient_matrix_UB_13      -0.0051561000
_diffrn_orient_matrix_UB_21      0.0235476000
_diffrn_orient_matrix_UB_22      -0.0022834000
_diffrn_orient_matrix_UB_23      -0.0418367000
_diffrn_orient_matrix_UB_31      -0.0554955000
_diffrn_orient_matrix_UB_32      -0.0385305000
_diffrn_orient_matrix_UB_33      -0.0166852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.539
_reflns_Friedel_fraction_full    0.562
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                8700
_reflns_number_total             13625
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 2139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.453(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         13625
_refine_ls_number_restraints     1591
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+10.4313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C9 = C130-C37 = C75-C81 = C132-C140
 1.36 with sigma of 0.02
 C71-C41 = C9-C130 = C37-C136 = C75-C128 = C81-C132 = C140-C146
 1.43 with sigma of 0.02
 C136-C41 = C146-C128
 1.44 with sigma of 0.02
 C136-C142 = C146-N138 = N138-C41 = C142-C128
 1.4 with sigma of 0.02
 C15-C116
 1.54 with sigma of 0.02
 C71-C130 = C9-C37 = C75-C132 = C81-C140
 2.42 with sigma of 0.04
 C71-C136 = C37-C41 = C75-C146 = C140-C128
 2.47 with sigma of 0.04
 C71-N138 = C37-C142 = C75-C142 = C140-N138
 2.48 with sigma of 0.04
 C130-C136 = C132-C146
 2.43 with sigma of 0.04
 C136-N138 = C146-C142
 2.45 with sigma of 0.04
 C136-C128 = C146-C41
 2.44 with sigma of 0.04
 C71-C9 \\sim C9-C130 \\sim C130-C37 \\sim C37-C136 \\sim C136-C142 \\sim
C142-C128 \\sim C128-C75 ~
 C75-C81 \\sim C81-C132 \\sim C132-C140 \\sim C140-C146 \\sim C146-N138 \\sim
N138-C41 \\sim C41-C71 ~
 C136-C41 \\sim C146-C128
 with sigma of 0.02
 C71-C130 \\sim C9-C37 \\sim C37-C142 \\sim C37-C41 \\sim C136-C130 \\sim
C136-C128 \\sim C142-C41 ~
 C142-C75 \\sim C142-C146 \\sim C75-C146 \\sim C75-C132 \\sim C81-C140 \\sim
C132-C146 \\sim C140-C128
 \\sim C81-C128 \\sim C140-N138 \\sim N138-C71 \\sim N138-C128 \\sim N138-C136
\\sim C146-C41 \\sim C71-
 C136 \\sim C41-C9
 with sigma of 0.04
 O108-C141 \\sim O79-C141
 with sigma of 0.02
 Ca70-O14 \\sim Ca70-O126
 with sigma of 0.02
 C112-O14 \\sim C112-O126
 with sigma of 0.02
3. Restrained planarity
 C71, C9, C130, C37, C136, C75, C81, C132, C140, C146, N138, C41, C142, C128
 with sigma of 0.1
4. Rigid bond restraints
 C82, C4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C82, C20
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C71 \\sim C9 \\sim C130 \\sim C37 \\sim C136 \\sim C75 \\sim C81 \\sim C132
\\sim C140 \\sim C146 \\sim N138 \\sim C41 \\sim C142 \\sim C128: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C82 \\sim C4: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C82 \\sim C20: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C140) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(N138) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C81) \\sim Ueq, :
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O89) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O108) \\sim Ueq, Uanis(O79) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O126) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O137) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 C71, C9, C130, C37, C136, C75, C81, C132, C140, C146, N138, C41, C142, C128
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O126
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(O79)=1-FVAR(1)
 Sof(O108)=FVAR(1)
 Sof(O126)=1-FVAR(2)
 Sof(O14)=FVAR(2)
8.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C100(H100), C114(H114), C84(H84), C90(H90), C118(H118), C8(H8),
 C10(H10), C6(H6), C45(H45), C23(H23), C95(H95), C85(H85), C107(H107), C63(H63),
  C61(H61), C69(H69), C119(H119), C131(H131), C2(H2), C59(H59), C71(H71),
 C9(H9), C130(H130), C37(H37), C75(H75), C81(H81), C132(H132), C140(H140),
 C142(H142)
8.b Idealised Me refined as rotating group:
 C149(H14A,H14B,H14C), C147(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_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
Ca64 Ca 0.97000(7) -1.03680(15) 0.50427(6) 0.0328(4) Uani 1 1 d . . . . .
Ca74 Ca 0.45337(9) -0.27883(18) 0.92695(7) 0.0480(6) Uani 1 1 d . . . . .
Ca70 Ca 0.85567(9) -0.27912(18) 0.51484(6) 0.0470(6) Uani 1 1 d D . . . .
Ca32 Ca 0.33950(7) -0.03606(15) 0.93808(6) 0.0330(4) Uani 1 1 d . . . . .
O76 O 0.4511(2) 0.4793(5) 0.93687(18) 0.0303(13) Uani 1 1 d . . . . .
O38 O 0.4265(3) -0.0293(6) 0.9262(2) 0.0372(15) Uani 1 1 d . . . . .
O66 O 1.3552(3) -0.2749(6) 0.9364(2) 0.0424(17) Uani 1 1 d . . . . .
O78 O 0.9618(3) -0.7755(7) 0.4943(2) 0.0467(17) Uani 1 1 d . . . . .
O80 O 0.9442(3) -0.2742(5) 0.50712(19) 0.0348(13) Uani 1 1 d . . . . .
O50 O 0.8727(3) -0.0285(6) 0.5142(2) 0.0410(16) Uani 1 1 d . . . . .
O68 O 0.6483(4) 0.1999(9) 0.8449(2) 0.070(2) Uani 1 1 d . . . . .
N26 N 1.2236(4) -0.5394(8) 0.8100(3) 0.0510(17) Uani 1 1 d . . . . .
O52 O 0.8521(3) 0.4800(5) 0.50359(19) 0.0315(14) Uani 1 1 d . . . . .
O28 O 1.3418(3) -0.7842(6) 0.9482(2) 0.0482(19) Uani 1 1 d . . . . .
O48 O 1.3061(5) -0.8749(7) 0.8958(3) 0.096(4) Uani 1 1 d . . . . .
O36 O 1.1428(3) -0.5448(8) 0.8460(2) 0.066(2) Uani 1 1 d . . . . .
C40 C 0.8289(4) 0.2292(8) 0.5350(3) 0.0313(19) Uani 1 1 d . . . . .
H40 H 0.854261 0.232918 0.514158 0.038 Uiso 1 1 calc R U . . .
C54 C 0.8205(4) 0.4709(8) 0.5338(3) 0.036(2) Uani 1 1 d . . . . .
N42 N 0.5725(4) 0.2119(8) 0.8060(3) 0.0548(17) Uani 1 1 d . . . . .
C56 C 1.0781(5) -0.5471(10) 0.7039(4) 0.055(2) Uani 1 1 d . . . . .
C58 C 0.7620(4) 0.2162(9) 0.5994(3) 0.045(2) Uani 1 1 d . . . . .
C72 C 0.4923(4) 0.3378(8) 0.8903(3) 0.042(2) Uani 1 1 d . . . . .
O34 O 1.3015(4) -0.5330(10) 0.7777(3) 0.076(2) Uani 1 1 d . . . . .
C46 C 0.4860(4) 0.1076(9) 0.8901(3) 0.038(2) Uani 1 1 d . . . . .
N60 N 0.7278(4) 0.2167(8) 0.6339(3) 0.0462(16) Uani 1 1 d . . . . .
C24 C 1.3176(4) -0.7718(9) 0.9144(3) 0.047(3) Uani 1 1 d . . . . .
C30 C 1.2524(5) -0.5453(11) 0.7763(4) 0.057(2) Uani 1 1 d . . . . .
O62 O 1.0024(4) -0.1872(7) 0.5491(3) 0.082(3) Uani 1 1 d . . . . .
C100 C 0.5286(4) 0.3376(8) 0.8606(3) 0.046(3) Uani 1 1 d . . . . .
H100 H 0.545015 0.415639 0.852206 0.055 Uiso 1 1 calc R U . . .
C116 C 1.0007(4) -0.6443(9) 0.5448(3) 0.046(3) Uani 1 1 d D . . . .
O94 O 0.8034(4) 0.2203(13) 0.6707(3) 0.106(4) Uani 1 1 d . . . . .
C112 C 0.8336(4) -0.0204(9) 0.5336(3) 0.042(2) Uani 1 1 d D . . . .
C114 C 1.0317(5) -0.6489(11) 0.5780(4) 0.062(4) Uani 1 1 d . . . . .
H114 H 1.043858 -0.728676 0.588636 0.075 Uiso 1 1 calc R U . . .
O98 O 0.4974(4) 0.2284(10) 0.7693(3) 0.082(3) Uani 1 1 d . . . . .
C96 C 0.7535(5) 0.2162(12) 0.6696(4) 0.060(3) Uani 1 1 d . . . . .
O108 O 0.5064(8) 0.5700(11) 0.8950(5) 0.041(3) Uani 0.55(3) 1 d D U P A 1
C122 C 0.5770(5) 0.2115(10) 0.7344(3) 0.0501(19) Uani 1 1 d . . . . .
C82 C 0.6333(4) 0.2084(8) 0.7380(3) 0.0426(13) Uani 1 1 d . U . . .
C120 C 1.1315(5) -0.5454(11) 0.6296(4) 0.059(2) Uani 1 1 d . . . . .
C84 C 1.3189(4) -0.5274(8) 0.9146(3) 0.041(2) Uani 1 1 d . . . . .
H84 H 1.340508 -0.523172 0.937712 0.049 Uiso 1 1 calc R U . . .
O102 O 0.6517(3) 0.2057(8) 0.5970(2) 0.0596(19) Uani 1 1 d . . . . .
C90 C 1.0565(5) -0.5382(11) 0.7367(3) 0.063(3) Uani 1 1 d . . . . .
H90 H 1.018479 -0.528281 0.737364 0.075 Uiso 1 1 calc R U . . .
C118 C 0.7143(5) 0.2042(12) 0.7767(4) 0.059(2) Uani 1 1 d . . . . .
H118 H 0.731086 0.195622 0.801772 0.071 Uiso 1 1 calc R U . . .
C104 C 1.1655(5) -0.5444(8) 0.7406(4) 0.0477(16) Uani 1 1 d . . . . .
C106 C 0.6715(4) 0.2143(9) 0.6286(3) 0.0459(17) Uani 1 1 d . . . . .
O14 O 0.7991(4) -0.1136(8) 0.5353(4) 0.057(4) Uani 0.702(16) 1 d D . P B 1
C16 C 0.8146(4) 0.1081(8) 0.5516(3) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.6600(4) 0.2092(8) 0.7740(3) 0.0436(14) Uani 1 1 d . U . . .
C18 C 1.3015(5) -0.4154(9) 0.8961(3) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.4716(4) 0.2228(8) 0.9071(3) 0.0309(19) Uani 1 1 d . . . . .
H8 H 0.448497 0.225327 0.929257 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7474(6) 0.2121(12) 0.7409(3) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.785486 0.219249 0.742252 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6640(4) 0.2102(7) 0.7024(3) 0.0404(13) Uani 1 1 d . U . . .
C1 C 1.1359(5) -0.5463(9) 0.7041(4) 0.0499(17) Uani 1 1 d . . . . .
C6 C 0.7802(4) 0.1075(9) 0.5847(3) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.770293 0.027772 0.596425 0.055 Uiso 1 1 calc R U . . .
C87 C 1.1622(5) -0.5458(9) 0.6681(4) 0.0526(18) Uani 1 1 d . . . . .
O11 O 0.9952(4) -0.8757(7) 0.5454(3) 0.075(3) Uani 1 1 d . . . . .
O89 O 1.2972(5) -0.1875(8) 0.8942(4) 0.107(4) Uani 1 1 d . U . . .
C45 C 0.5186(4) 0.1049(8) 0.8582(3) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.526290 0.024568 0.845975 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9842(5) -0.5325(9) 0.5291(3) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.963049 -0.531806 0.505770 0.057 Uiso 1 1 calc R U . . .
O47 O 1.1510(4) -0.5425(10) 0.5995(3) 0.082(3) Uani 1 1 d . . . . .
C43 C 1.0450(5) -0.5311(10) 0.5959(4) 0.055(3) Uani 1 1 d . . . . .
C95 C 1.2206(6) -0.5537(15) 0.6675(4) 0.076(3) Uani 1 1 d . . . . .
H95 H 1.238404 -0.558030 0.642914 0.091 Uiso 1 1 calc R U . . .
O97 O 0.7993(5) 0.5644(7) 0.5488(3) 0.098(4) Uani 1 1 d . . . . .
C49 C 0.8063(3) 0.3401(8) 0.5488(3) 0.0300(17) Uani 1 1 d . . . . .
C21 C 0.6378(4) 0.2037(9) 0.6648(3) 0.0470(17) Uani 1 1 d . . . . .
C85 C 1.0290(6) -0.4213(10) 0.5829(4) 0.065(4) Uani 1 1 d . . . . .
H85 H 1.037490 -0.344168 0.596783 0.078 Uiso 1 1 calc R U . . .
C57 C 0.6284(5) 0.2008(9) 0.8115(3) 0.0501(18) Uani 1 1 d . . . . .
C7 C 0.7208(5) 0.2085(9) 0.7058(3) 0.0465(18) Uani 1 1 d . . . . .
C13 C 0.9813(5) -0.2842(9) 0.5329(4) 0.061(4) Uani 1 1 d . . . . .
C111 C 1.3035(4) -0.6500(9) 0.8982(3) 0.042(2) Uani 1 1 d . . . . .
C101 C 0.9984(5) -0.4172(10) 0.5475(4) 0.056(3) Uani 1 1 d . . . . .
C115 C 1.1367(5) -0.5455(10) 0.7755(4) 0.0531(19) Uani 1 1 d . . . . .
N55 N 1.0776(4) -0.5416(8) 0.6321(3) 0.0539(17) Uani 1 1 d . . . . .
C25 C 1.2540(4) -0.5406(8) 0.8469(3) 0.045(2) Uani 1 1 d . . . . .
C53 C 1.1674(5) -0.5414(9) 0.8125(4) 0.0503(19) Uani 1 1 d . . . . .
C51 C 0.4679(4) -0.0190(9) 0.9039(4) 0.046(2) Uani 1 1 d . . . . .
C103 C 1.3183(6) -0.2847(10) 0.9091(4) 0.064(4) Uani 1 1 d . . . . .
C107 C 0.7736(5) 0.3346(10) 0.5829(3) 0.050(3) Uani 1 1 d . . . . .
H107 H 0.759854 0.411605 0.594269 0.060 Uiso 1 1 calc R U . . .
C109 C 0.5443(5) 0.2192(11) 0.7709(4) 0.058(2) Uani 1 1 d . U . . .
C113 C 0.5415(5) 0.2199(9) 0.8427(3) 0.053(3) Uani 1 1 d . . . . .
C63 C 1.2727(4) -0.6502(8) 0.8634(3) 0.040(2) Uani 1 1 d . . . . .
H63 H 1.264674 -0.730397 0.851150 0.048 Uiso 1 1 calc R U . . .
O31 O 0.9988(4) -0.5508(14) 0.6689(3) 0.113(4) Uani 1 1 d . . . . .
C15 C 0.9849(5) -0.7795(9) 0.5255(4) 0.056(3) Uani 1 1 d D . . . .
C61 C 1.2680(5) -0.4188(8) 0.8644(3) 0.053(3) Uani 1 1 d . . . . .
H61 H 1.253899 -0.340846 0.853780 0.063 Uiso 1 1 calc R U . . .
C69 C 1.0862(5) -0.5421(11) 0.7758(4) 0.060(2) Uani 1 1 d . . . . .
H69 H 1.067124 -0.541890 0.799924 0.072 Uiso 1 1 calc R U . . .
C119 C 0.5839(4) 0.2027(9) 0.6637(3) 0.050(2) Uani 1 1 d . . . . .
H119 H 0.566382 0.204975 0.638805 0.060 Uiso 1 1 calc R U . . .
C131 C 0.5534(5) 0.1985(12) 0.6967(3) 0.058(2) Uani 1 1 d . . . . .
H131 H 0.515577 0.186721 0.694348 0.070 Uiso 1 1 calc R U . . .
C141 C 0.4788(5) 0.4689(9) 0.9078(3) 0.052(3) Uani 1 1 d D . . . .
C117 C 1.2200(5) -0.5424(10) 0.7379(4) 0.058(2) Uani 1 1 d . . . . .
C145 C 1.0491(6) -0.5365(13) 0.6675(4) 0.071(3) Uani 1 1 d . . . . .
C2 C 1.2491(6) -0.5550(15) 0.6997(4) 0.081(4) Uani 1 1 d . . . . .
H2 H 1.287090 -0.563690 0.699007 0.098 Uiso 1 1 calc R U . . .
O125 O 0.2515(4) -0.0779(14) 0.9607(3) 0.120(5) Uani 1 1 d . . . . .
N33 N 0.1565(4) -0.0844(11) 0.9644(3) 0.074(3) Uani 1 1 d . . . . .
C149 C 0.1052(5) -0.1136(16) 0.9467(4) 0.095(5) Uani 1 1 d . . . . .
H14A H 0.076772 -0.102399 0.966300 0.142 Uiso 1 1 calc R U . . .
H14B H 0.105192 -0.203027 0.937345 0.142 Uiso 1 1 calc R U . . .
H14C H 0.098708 -0.055133 0.924522 0.142 Uiso 1 1 calc R U . . .
C147 C 0.1544(6) -0.0924(19) 1.0102(4) 0.108(6) Uani 1 1 d . . . . .
H14D H 0.116958 -0.100424 1.018660 0.162 Uiso 1 1 calc R U . . .
H14E H 0.170208 -0.013954 1.021549 0.162 Uiso 1 1 calc R U . . .
H14F H 0.174901 -0.167866 1.019183 0.162 Uiso 1 1 calc R U . . .
C59 C 0.2019(5) -0.0747(18) 0.9480(5) 0.097(5) Uani 1 1 d . . . . .
H59 H 0.199289 -0.062412 0.920306 0.117 Uiso 1 1 calc R U . . .
O137 O 0.4972(4) -0.1161(9) 0.8987(4) 0.100(3) Uani 1 1 d . U . . .
C71 C 0.6111(6) -0.1160(12) 0.7823(4) 0.106(3) Uani 1 1 d D U . . .
H71 H 0.573202 -0.121016 0.778604 0.127 Uiso 1 1 calc R U . . .
C9 C 0.6318(6) -0.1055(10) 0.8187(4) 0.107(3) Uani 1 1 d D U . . .
H9 H 0.608007 -0.100184 0.840359 0.129 Uiso 1 1 calc R U . . .
C130 C 0.6873(6) -0.1022(13) 0.8258(4) 0.102(3) Uani 1 1 d D U . . .
H130 H 0.701024 -0.097098 0.851890 0.122 Uiso 1 1 calc R U . . .
C37 C 0.7218(6) -0.1065(14) 0.7937(4) 0.098(3) Uani 1 1 d D U . . .
H37 H 0.759591 -0.101964 0.798036 0.117 Uiso 1 1 calc R U . . .
C136 C 0.7019(5) -0.1175(13) 0.7551(3) 0.095(3) Uani 1 1 d D U . . .
C75 C 0.7429(7) -0.1686(19) 0.6488(4) 0.135(4) Uani 1 1 d D U . . .
H75 H 0.781021 -0.175024 0.649473 0.162 Uiso 1 1 calc R U . . .
C81 C 0.7136(7) -0.1848(19) 0.6142(5) 0.132(4) Uani 1 1 d D U . . .
H81 H 0.731992 -0.219424 0.592144 0.159 Uiso 1 1 calc R U . . .
C132 C 0.6596(7) -0.154(2) 0.6092(5) 0.143(4) Uani 1 1 d D U . . .
H132 H 0.643885 -0.144063 0.583870 0.172 Uiso 1 1 calc R U . . .
C140 C 0.6303(7) -0.1402(19) 0.6428(4) 0.131(4) Uani 1 1 d D U . . .
H140 H 0.592143 -0.137809 0.641502 0.158 Uiso 1 1 calc R U . . .
C146 C 0.6567(6) -0.1292(17) 0.6791(4) 0.113(3) Uani 1 1 d D U . . .
N138 N 0.6239(5) -0.1155(14) 0.7111(3) 0.112(3) Uani 1 1 d D U . . .
C41 C 0.6453(5) -0.1196(13) 0.7496(3) 0.090(2) Uani 1 1 d D U . . .
C142 C 0.7331(6) -0.1281(16) 0.7215(4) 0.111(3) Uani 1 1 d D U . . .
H142 H 0.771140 -0.126165 0.724499 0.133 Uiso 1 1 calc R U . . .
C128 C 0.7121(6) -0.1415(19) 0.6836(4) 0.122(3) Uani 1 1 d D U . . .
O79 O 0.4792(10) 0.5686(13) 0.8833(5) 0.039(4) Uani 0.45(3) 1 d D U P A 2
O126 O 0.8317(9) -0.1171(14) 0.5611(5) 0.034(3) Uani 0.298(16) 1 d D U P B 2


_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
Ca64 Ca74 3.768(3) 3_544 ?
Ca64 Ca70 3.809(3) 1_545 ?
Ca64 O76 2.341(6) 3_534 ?
Ca64 O78 2.735(7) . ?
Ca64 O80 2.543(6) 1_545 ?
Ca64 O50 2.445(7) 1_545 ?
Ca64 O62 2.320(8) 1_545 ?
Ca64 O11 2.263(8) . ?
Ca64 C13 2.754(11) 1_545 ?
Ca64 C15 2.786(9) . ?
Ca74 Ca32 3.806(3) . ?
Ca74 O76 2.528(6) 1_545 ?
Ca74 O38 2.669(6) . ?
Ca74 O66 2.463(8) 1_455 ?
Ca74 O78 2.297(8) 3_455 ?
Ca74 O108 2.320(13) 1_545 ?
Ca74 C141 2.766(10) 1_545 ?
Ca74 O137 2.227(9) . ?
Ca74 O79 2.264(14) 1_545 ?
Ca70 Ca32 3.746(3) 3_544 ?
Ca70 O80 2.218(7) . ?
Ca70 O50 2.630(6) . ?
Ca70 O52 2.526(6) 1_545 ?
Ca70 O28 2.287(8) 3_454 ?
Ca70 O14 2.326(8) . ?
Ca70 O97 2.437(9) 1_545 ?
Ca70 O126 2.377(14) . ?
Ca32 O38 2.203(7) . ?
Ca32 O66 2.505(6) 1_455 ?
Ca32 O52 2.252(7) 3_445 ?
Ca32 O28 2.631(6) 1_465 ?
Ca32 O48 2.351(8) 1_465 ?
Ca32 C24 2.903(10) 1_465 ?
Ca32 O89 2.401(9) 1_455 ?
Ca32 C103 2.806(10) 1_455 ?
Ca32 O125 2.362(10) . ?
O76 C141 1.212(11) . ?
O38 C51 1.285(11) . ?
O66 C103 1.304(12) . ?
O78 C15 1.205(13) . ?
O80 C13 1.272(12) . ?
O50 C112 1.179(11) . ?
O68 C57 1.234(14) . ?
N26 C30 1.356(17) . ?
N26 C25 1.463(13) . ?
N26 C53 1.399(15) . ?
O52 C54 1.299(10) . ?
O28 C24 1.299(12) . ?
O48 C24 1.274(12) . ?
O36 C53 1.295(15) . ?
C40 H40 0.9500 . ?
C40 C16 1.422(11) . ?
C40 C49 1.363(12) . ?
C54 O97 1.216(11) . ?
C54 C49 1.491(12) . ?
N42 C57 1.405(16) . ?
N42 C109 1.383(16) . ?
N42 C113 1.471(13) . ?
C56 C90 1.245(18) . ?
C56 C1 1.436(17) . ?
C56 C145 1.432(15) . ?
C58 N60 1.452(12) . ?
C58 C6 1.313(13) . ?
C58 C107 1.378(14) . ?
C72 C100 1.357(13) . ?
C72 C8 1.419(11) . ?
C72 C141 1.522(13) . ?
O34 C30 1.226(15) . ?
C46 C8 1.374(12) . ?
C46 C45 1.357(12) . ?
C46 C51 1.465(13) . ?
N60 C96 1.369(15) . ?
N60 C106 1.409(15) . ?
C24 C111 1.419(13) . ?
C30 C117 1.528(15) . ?
O62 C13 1.259(12) . ?
C100 H100 0.9500 . ?
C100 C113 1.401(13) . ?
C116 C114 1.364(14) . ?
C116 C23 1.338(14) . ?
C116 C15 1.594(12) . ?
O94 C96 1.243(15) . ?
C112 O14 1.293(13) . ?
C112 C16 1.539(12) . ?
C112 O126 1.372(17) . ?
C114 H114 0.9500 . ?
C114 C43 1.400(14) . ?
O98 C109 1.170(15) . ?
C96 C7 1.480(13) . ?
O108 C141 1.326(14) . ?
C122 C82 1.404(16) . ?
C122 C109 1.489(13) . ?
C122 C131 1.413(18) . ?
C82 C20 1.387(16) . ?
C82 C4 1.435(8) . ?
C120 C87 1.512(15) . ?
C120 O47 1.135(17) . ?
C120 N55 1.344(17) . ?
C84 H84 0.9500 . ?
C84 C18 1.387(13) . ?
C84 C111 1.437(12) . ?
O102 C106 1.181(14) . ?
C90 H90 0.9500 . ?
C90 C69 1.516(14) . ?
C118 H118 0.9500 . ?
C118 C20 1.352(17) . ?
C118 C10 1.477(15) . ?
C104 C1 1.437(10) . ?
C104 C115 1.390(18) . ?
C104 C117 1.358(18) . ?
C106 C21 1.497(13) . ?
C16 C6 1.418(12) . ?
C20 C57 1.504(13) . ?
C18 C103 1.482(13) . ?
C18 C61 1.359(13) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C7 1.360(17) . ?
C4 C21 1.430(16) . ?
C4 C7 1.416(15) . ?
C1 C87 1.391(18) . ?
C6 H6 0.9500 . ?
C87 C95 1.453(19) . ?
O11 C15 1.230(13) . ?
O89 C103 1.241(13) . ?
C45 H45 0.9500 . ?
C45 C113 1.422(12) . ?
C23 H23 0.9500 . ?
C23 C101 1.392(13) . ?
C43 C85 1.281(14) . ?
C43 N55 1.474(13) . ?
C95 H95 0.9500 . ?
C95 C2 1.300(17) . ?
C49 C107 1.421(13) . ?
C21 C119 1.340(16) . ?
C85 H85 0.9500 . ?
C85 C101 1.421(14) . ?
C13 C101 1.524(14) . ?
C111 C63 1.405(13) . ?
C115 C53 1.469(14) . ?
C115 C69 1.255(17) . ?
N55 C145 1.400(19) . ?
C25 C63 1.348(12) . ?
C25 C61 1.436(11) . ?
C51 O137 1.255(13) . ?
C107 H107 0.9500 . ?
C63 H63 0.9500 . ?
O31 C145 1.259(19) . ?
C61 H61 0.9500 . ?
C69 H69 0.9500 . ?
C119 H119 0.9500 . ?
C119 C131 1.358(14) . ?
C131 H131 0.9500 . ?
C141 O79 1.327(15) . ?
C117 C2 1.49(2) . ?
C2 H2 0.9500 . ?
O125 C59 1.305(16) . ?
N33 C149 1.437(15) . ?
N33 C147 1.561(18) . ?
N33 C59 1.266(17) . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C59 H59 0.9500 . ?
C71 H71 0.9500 . ?
C71 C9 1.342(12) . ?
C71 C41 1.403(12) . ?
C9 H9 0.9500 . ?
C9 C130 1.398(12) . ?
C130 H130 0.9500 . ?
C130 C37 1.393(12) . ?
C37 H37 0.9500 . ?
C37 C136 1.406(11) . ?
C136 C41 1.418(11) . ?
C136 C142 1.388(12) . ?
C75 H75 0.9500 . ?
C75 C81 1.391(13) . ?
C75 C128 1.439(12) . ?
C81 H81 0.9500 . ?
C81 C132 1.387(13) . ?
C132 H132 0.9500 . ?
C132 C140 1.364(13) . ?
C140 H140 0.9500 . ?
C140 C146 1.399(12) . ?
C146 N138 1.370(12) . ?
C146 C128 1.390(12) . ?
N138 C41 1.410(11) . ?
C142 H142 0.9500 . ?
C142 C128 1.392(12) . ?

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
Ca74 Ca64 Ca70 117.01(8) 3_544 1_545 ?
O76 Ca64 Ca74 41.15(14) 3_534 3_544 ?
O76 Ca64 Ca70 89.63(15) 3_534 1_545 ?
O76 Ca64 O78 78.1(2) 3_534 . ?
O76 Ca64 O80 93.3(2) 3_534 1_545 ?
O76 Ca64 O50 86.5(2) 3_534 1_545 ?
O76 Ca64 C13 115.6(3) 3_534 1_545 ?
O76 Ca64 C15 102.2(3) 3_534 . ?
O78 Ca64 Ca74 37.26(17) . 3_544 ?
O78 Ca64 Ca70 127.50(16) . 1_545 ?
O78 Ca64 C13 166.3(3) . 1_545 ?
O78 Ca64 C15 25.2(3) . . ?
O80 Ca64 Ca74 133.28(16) 1_545 3_544 ?
O80 Ca64 Ca70 34.03(16) 1_545 1_545 ?
O80 Ca64 O78 160.6(2) 1_545 . ?
O80 Ca64 C13 27.4(3) 1_545 1_545 ?
O80 Ca64 C15 161.5(3) 1_545 . ?
O50 Ca64 Ca74 88.11(17) 1_545 3_544 ?
O50 Ca64 Ca70 43.22(15) 1_545 1_545 ?
O50 Ca64 O78 84.8(2) 1_545 . ?
O50 Ca64 O80 77.2(2) 1_545 1_545 ?
O50 Ca64 C13 94.7(3) 1_545 1_545 ?
O50 Ca64 C15 93.5(3) 1_545 . ?
O62 Ca64 Ca74 166.0(3) 1_545 3_544 ?
O62 Ca64 Ca70 75.6(2) 1_545 1_545 ?
O62 Ca64 O76 139.2(3) 1_545 3_534 ?
O62 Ca64 O78 140.4(2) 1_545 . ?
O62 Ca64 O80 54.0(2) 1_545 1_545 ?
O62 Ca64 O50 105.8(3) 1_545 1_545 ?
O62 Ca64 C13 27.0(3) 1_545 1_545 ?
O62 Ca64 C15 115.2(3) 1_545 . ?
O11 Ca64 Ca74 86.4(2) . 3_544 ?
O11 Ca64 Ca70 129.1(3) . 1_545 ?
O11 Ca64 O76 127.3(3) . 3_534 ?
O11 Ca64 O78 50.7(2) . . ?
O11 Ca64 O80 139.3(3) . 1_545 ?
O11 Ca64 O50 99.1(3) . 1_545 ?
O11 Ca64 O62 89.7(3) . 1_545 ?
O11 Ca64 C13 116.1(3) . 1_545 ?
O11 Ca64 C15 25.6(3) . . ?
C13 Ca64 Ca74 156.4(3) 1_545 3_544 ?
C13 Ca64 Ca70 55.1(3) 1_545 1_545 ?
C13 Ca64 C15 141.7(3) 1_545 . ?
C15 Ca64 Ca74 61.1(3) . 3_544 ?
C15 Ca64 Ca70 134.8(3) . 1_545 ?
Ca64 Ca74 Ca32 118.53(7) 3_455 . ?
O76 Ca74 Ca64 37.53(14) 1_545 3_455 ?
O76 Ca74 Ca32 128.61(16) 1_545 . ?
O76 Ca74 O38 162.7(2) 1_545 . ?
O76 Ca74 C141 26.0(2) 1_545 1_545 ?
O38 Ca74 Ca64 136.03(17) . 3_455 ?
O38 Ca74 Ca32 34.45(14) . . ?
O38 Ca74 C141 165.8(3) . 1_545 ?
O66 Ca74 Ca64 91.46(17) 1_455 3_455 ?
O66 Ca74 Ca32 40.41(14) 1_455 . ?
O66 Ca74 O76 88.6(2) 1_455 1_545 ?
O66 Ca74 O38 74.8(2) 1_455 . ?
O66 Ca74 C141 105.9(3) 1_455 1_545 ?
O78 Ca74 Ca64 46.14(18) 3_455 3_455 ?
O78 Ca74 Ca32 87.40(19) 3_455 . ?
O78 Ca74 O76 83.4(2) 3_455 1_545 ?
O78 Ca74 O38 90.9(2) 3_455 . ?
O78 Ca74 O66 87.4(3) 3_455 1_455 ?
O78 Ca74 O108 115.3(5) 3_455 1_545 ?
O78 Ca74 C141 103.2(3) 3_455 1_545 ?
O108 Ca74 Ca64 77.7(4) 1_545 3_455 ?
O108 Ca74 Ca32 156.5(5) 1_545 . ?
O108 Ca74 O76 53.6(3) 1_545 1_545 ?
O108 Ca74 O38 142.3(3) 1_545 . ?
O108 Ca74 O66 129.6(5) 1_545 1_455 ?
O108 Ca74 C141 28.5(3) 1_545 1_545 ?
C141 Ca74 Ca64 58.0(2) 1_545 3_455 ?
C141 Ca74 Ca32 144.9(3) 1_545 . ?
O137 Ca74 Ca64 141.7(4) . 3_455 ?
O137 Ca74 Ca32 84.7(2) . . ?
O137 Ca74 O76 145.0(3) . 1_545 ?
O137 Ca74 O38 52.1(3) . . ?
O137 Ca74 O66 122.1(3) . 1_455 ?
O137 Ca74 O78 112.1(4) . 3_455 ?
O137 Ca74 O108 91.6(4) . 1_545 ?
O137 Ca74 C141 120.0(3) . 1_545 ?
O137 Ca74 O79 96.0(5) . 1_545 ?
O79 Ca74 Ca32 137.8(6) 1_545 . ?
O79 Ca74 O38 137.8(4) 1_545 . ?
Ca32 Ca70 Ca64 118.65(7) 3_544 1_565 ?
O80 Ca70 Ca64 39.90(15) . 1_565 ?
O80 Ca70 Ca32 92.09(17) . 3_544 ?
O80 Ca70 O50 79.4(2) . . ?
O80 Ca70 O52 92.2(2) . 1_545 ?
O80 Ca70 O28 91.6(3) . 3_454 ?
O80 Ca70 O14 128.3(3) . . ?
O80 Ca70 O97 130.1(3) . 1_545 ?
O80 Ca70 O126 108.4(5) . . ?
O50 Ca70 Ca64 39.56(15) . 1_565 ?
O50 Ca70 Ca32 135.40(17) . 3_544 ?
O52 Ca70 Ca64 131.48(16) 1_545 1_565 ?
O52 Ca70 Ca32 35.84(15) 1_545 3_544 ?
O52 Ca70 O50 168.3(2) 1_545 . ?
O28 Ca70 Ca64 91.73(19) 3_454 1_565 ?
O28 Ca70 Ca32 43.94(15) 3_454 3_544 ?
O28 Ca70 O50 92.2(2) 3_454 . ?
O28 Ca70 O52 79.8(2) 3_454 1_545 ?
O28 Ca70 O14 103.0(4) 3_454 . ?
O28 Ca70 O97 111.7(4) 3_454 1_545 ?
O28 Ca70 O126 129.3(5) 3_454 . ?
O14 Ca70 Ca64 89.7(2) . 1_565 ?
O14 Ca70 Ca32 132.0(3) . 3_544 ?
O14 Ca70 O50 51.1(3) . . ?
O14 Ca70 O52 138.8(3) . 1_545 ?
O14 Ca70 O97 89.9(3) . 1_545 ?
O97 Ca70 Ca64 156.0(3) 1_545 1_565 ?
O97 Ca70 Ca32 78.3(2) 1_545 3_544 ?
O97 Ca70 O50 138.8(2) 1_545 . ?
O97 Ca70 O52 52.7(2) 1_545 1_545 ?
O126 Ca70 O50 49.5(4) . . ?
O38 Ca32 Ca74 43.25(16) . . ?
O38 Ca32 O66 82.8(2) . 1_455 ?
O38 Ca32 O52 92.8(3) . 3_445 ?
O38 Ca32 O28 88.4(2) . 1_465 ?
O38 Ca32 O48 102.1(4) . 1_465 ?
O38 Ca32 C24 95.8(3) . 1_465 ?
O38 Ca32 O89 109.5(4) . 1_455 ?
O38 Ca32 C103 98.5(4) . 1_455 ?
O38 Ca32 O125 167.6(4) . . ?
O66 Ca32 Ca74 39.58(17) 1_455 . ?
O66 Ca32 O28 168.1(2) 1_455 1_465 ?
O66 Ca32 C24 162.5(3) 1_455 1_465 ?
O66 Ca32 C103 27.7(3) 1_455 1_455 ?
O52 Ca32 Ca74 92.75(17) 3_445 . ?
O52 Ca32 O66 94.3(2) 3_445 1_455 ?
O52 Ca32 O28 78.1(2) 3_445 1_465 ?
O52 Ca32 O48 126.8(3) 3_445 1_465 ?
O52 Ca32 C24 103.2(3) 3_445 1_465 ?
O52 Ca32 O89 136.0(4) 3_445 1_455 ?
O52 Ca32 C103 116.0(3) 3_445 1_455 ?
O52 Ca32 O125 79.3(3) 3_445 . ?
O28 Ca32 Ca74 130.71(18) 1_465 . ?
O28 Ca32 C24 26.6(3) 1_465 1_465 ?
O28 Ca32 C103 163.7(3) 1_465 1_455 ?
O48 Ca32 Ca74 131.9(3) 1_465 . ?
O48 Ca32 O66 137.8(3) 1_465 1_455 ?
O48 Ca32 O28 52.0(2) 1_465 1_465 ?
O48 Ca32 C24 25.4(3) 1_465 1_465 ?
O48 Ca32 O89 86.1(3) 1_465 1_455 ?
O48 Ca32 C103 111.8(3) 1_465 1_455 ?
O48 Ca32 O125 90.3(5) 1_465 . ?
C24 Ca32 Ca74 137.2(3) 1_465 . ?
O89 Ca32 Ca74 80.2(3) 1_455 . ?
O89 Ca32 O66 53.7(3) 1_455 1_455 ?
O89 Ca32 O28 137.6(3) 1_455 1_465 ?
O89 Ca32 C24 111.3(3) 1_455 1_465 ?
O89 Ca32 C103 26.1(3) 1_455 1_455 ?
C103 Ca32 Ca74 59.8(3) 1_455 . ?
C103 Ca32 C24 137.2(3) 1_455 1_465 ?
O125 Ca32 Ca74 127.0(4) . . ?
O125 Ca32 O66 88.3(4) . 1_455 ?
O125 Ca32 O28 99.1(4) . 1_465 ?
O125 Ca32 C24 95.2(4) . 1_465 ?
O125 Ca32 O89 71.3(5) . 1_455 ?
O125 Ca32 C103 76.9(5) . 1_455 ?
Ca64 O76 Ca74 101.3(2) 3_465 1_565 ?
C141 O76 Ca64 132.8(8) . 3_465 ?
C141 O76 Ca74 88.0(5) . 1_565 ?
Ca32 O38 Ca74 102.3(2) . . ?
C51 O38 Ca74 83.4(5) . . ?
C51 O38 Ca32 154.1(8) . . ?
Ca74 O66 Ca32 100.0(2) 1_655 1_655 ?
C103 O66 Ca74 126.8(9) . 1_655 ?
C103 O66 Ca32 89.1(5) . 1_655 ?
Ca74 O78 Ca64 96.6(2) 3_544 . ?
C15 O78 Ca64 79.7(6) . . ?
C15 O78 Ca74 156.6(9) . 3_544 ?
Ca70 O80 Ca64 106.1(2) . 1_565 ?
C13 O80 Ca64 85.6(5) . 1_565 ?
C13 O80 Ca70 129.2(9) . . ?
Ca64 O50 Ca70 97.2(2) 1_565 . ?
C112 O50 Ca64 153.8(8) . 1_565 ?
C112 O50 Ca70 86.2(6) . . ?
C30 N26 C25 116.8(10) . . ?
C30 N26 C53 125.8(10) . . ?
C53 N26 C25 117.2(11) . . ?
Ca32 O52 Ca70 103.1(2) 3_554 1_565 ?
C54 O52 Ca70 88.4(5) . 1_565 ?
C54 O52 Ca32 134.1(6) . 3_554 ?
Ca70 O28 Ca32 99.0(2) 3_545 1_645 ?
C24 O28 Ca70 159.8(8) . 3_545 ?
C24 O28 Ca32 88.4(5) . 1_645 ?
C24 O48 Ca32 102.3(6) . 1_645 ?
C16 C40 H40 120.0 . . ?
C49 C40 H40 120.0 . . ?
C49 C40 C16 120.1(8) . . ?
O52 C54 Ca70 64.0(4) . 1_565 ?
O52 C54 C49 118.8(8) . . ?
O97 C54 Ca70 59.9(5) . 1_565 ?
O97 C54 O52 122.6(8) . . ?
O97 C54 C49 118.5(9) . . ?
C49 C54 Ca70 172.3(8) . 1_565 ?
C57 N42 C113 114.5(11) . . ?
C109 N42 C57 128.0(9) . . ?
C109 N42 C113 117.5(10) . . ?
C90 C56 C1 115.6(11) . . ?
C90 C56 C145 123.4(12) . . ?
C145 C56 C1 120.2(13) . . ?
C6 C58 N60 120.9(9) . . ?
C6 C58 C107 122.4(10) . . ?
C107 C58 N60 116.7(9) . . ?
C100 C72 C8 122.8(8) . . ?
C100 C72 C141 116.2(8) . . ?
C8 C72 C141 120.7(8) . . ?
C8 C46 C51 124.1(8) . . ?
C45 C46 C8 120.8(8) . . ?
C45 C46 C51 115.1(8) . . ?
C96 N60 C58 116.4(9) . . ?
C96 N60 C106 124.8(9) . . ?
C106 N60 C58 118.8(10) . . ?
O28 C24 Ca32 65.0(4) . 1_645 ?
O28 C24 C111 122.9(9) . . ?
O48 C24 Ca32 52.3(5) . 1_645 ?
O48 C24 O28 117.3(8) . . ?
O48 C24 C111 119.8(9) . . ?
C111 C24 Ca32 172.2(7) . 1_645 ?
N26 C30 C117 116.1(11) . . ?
O34 C30 N26 119.5(11) . . ?
O34 C30 C117 123.5(13) . . ?
C13 O62 Ca64 96.1(7) . 1_565 ?
C72 C100 H100 120.7 . . ?
C72 C100 C113 118.6(8) . . ?
C113 C100 H100 120.7 . . ?
C114 C116 C15 116.5(9) . . ?
C23 C116 C114 122.0(9) . . ?
C23 C116 C15 121.5(9) . . ?
O50 C112 O14 121.3(9) . . ?
O50 C112 C16 122.6(8) . . ?
O50 C112 O126 111.1(11) . . ?
O14 C112 C16 115.0(9) . . ?
O126 C112 C16 110.4(10) . . ?
C116 C114 H114 121.4 . . ?
C116 C114 C43 117.3(10) . . ?
C43 C114 H114 121.4 . . ?
N60 C96 C7 118.8(10) . . ?
O94 C96 N60 119.2(10) . . ?
O94 C96 C7 121.9(12) . . ?
C141 O108 Ca74 94.7(8) . 1_565 ?
C82 C122 C109 118.5(12) . . ?
C82 C122 C131 119.0(9) . . ?
C131 C122 C109 122.4(11) . . ?
C122 C82 C4 117.4(9) . . ?
C20 C82 C122 123.3(9) . . ?
C20 C82 C4 119.2(9) . . ?
O47 C120 C87 124.4(13) . . ?
O47 C120 N55 119.3(11) . . ?
N55 C120 C87 116.3(13) . . ?
C18 C84 H84 120.6 . . ?
C18 C84 C111 118.9(9) . . ?
C111 C84 H84 120.6 . . ?
C56 C90 H90 117.6 . . ?
C56 C90 C69 124.8(12) . . ?
C69 C90 H90 117.6 . . ?
C20 C118 H118 120.0 . . ?
C20 C118 C10 120.1(12) . . ?
C10 C118 H118 120.0 . . ?
C115 C104 C1 118.1(9) . . ?
C117 C104 C1 116.7(11) . . ?
C117 C104 C115 125.2(11) . . ?
N60 C106 C21 117.1(11) . . ?
O102 C106 N60 121.7(9) . . ?
O102 C106 C21 120.6(10) . . ?
C112 O14 Ca70 97.8(7) . . ?
C40 C16 C112 121.8(8) . . ?
C6 C16 C40 118.2(8) . . ?
C6 C16 C112 120.0(8) . . ?
C82 C20 C57 119.8(10) . . ?
C118 C20 C82 122.2(10) . . ?
C118 C20 C57 117.6(11) . . ?
C84 C18 C103 122.9(9) . . ?
C61 C18 C84 121.7(8) . . ?
C61 C18 C103 115.4(9) . . ?
C72 C8 H8 121.2 . . ?
C46 C8 C72 117.6(8) . . ?
C46 C8 H8 121.2 . . ?
C118 C10 H10 121.6 . . ?
C7 C10 C118 116.8(12) . . ?
C7 C10 H10 121.6 . . ?
C21 C4 C82 120.8(8) . . ?
C7 C4 C82 117.8(9) . . ?
C7 C4 C21 121.3(9) . . ?
C56 C1 C104 120.8(10) . . ?
C87 C1 C56 118.0(10) . . ?
C87 C1 C104 121.2(9) . . ?
C58 C6 C16 120.6(9) . . ?
C58 C6 H6 119.7 . . ?
C16 C6 H6 119.7 . . ?
C1 C87 C120 121.7(11) . . ?
C1 C87 C95 119.0(10) . . ?
C95 C87 C120 119.2(13) . . ?
C15 O11 Ca64 101.7(7) . . ?
C103 O89 Ca32 95.5(7) . 1_655 ?
C46 C45 H45 119.3 . . ?
C46 C45 C113 121.4(8) . . ?
C113 C45 H45 119.3 . . ?
C116 C23 H23 120.4 . . ?
C116 C23 C101 119.2(10) . . ?
C101 C23 H23 120.4 . . ?
C114 C43 N55 115.1(9) . . ?
C85 C43 C114 123.6(10) . . ?
C85 C43 N55 121.2(9) . . ?
C87 C95 H95 119.1 . . ?
C2 C95 C87 121.9(15) . . ?
C2 C95 H95 119.1 . . ?
C54 O97 Ca70 94.6(6) . 1_565 ?
C40 C49 C54 123.3(8) . . ?
C40 C49 C107 119.2(8) . . ?
C107 C49 C54 116.9(8) . . ?
C4 C21 C106 118.6(10) . . ?
C119 C21 C106 122.7(11) . . ?
C119 C21 C4 118.3(9) . . ?
C43 C85 H85 120.7 . . ?
C43 C85 C101 118.7(10) . . ?
C101 C85 H85 120.7 . . ?
O68 C57 N42 120.8(10) . . ?
O68 C57 C20 124.9(11) . . ?
N42 C57 C20 113.8(10) . . ?
C10 C7 C96 117.4(11) . . ?
C10 C7 C4 123.4(10) . . ?
C4 C7 C96 118.9(11) . . ?
O80 C13 Ca64 67.0(5) . 1_565 ?
O80 C13 C101 119.8(8) . . ?
O62 C13 Ca64 56.9(5) . 1_565 ?
O62 C13 O80 122.3(9) . . ?
O62 C13 C101 117.7(9) . . ?
C101 C13 Ca64 169.5(10) . 1_565 ?
C24 C111 C84 124.8(9) . . ?
C63 C111 C24 117.2(8) . . ?
C63 C111 C84 118.0(8) . . ?
C23 C101 C85 119.2(9) . . ?
C23 C101 C13 124.1(9) . . ?
C85 C101 C13 116.7(9) . . ?
C104 C115 C53 117.6(11) . . ?
C69 C115 C104 121.8(11) . . ?
C69 C115 C53 120.4(13) . . ?
C120 N55 C43 119.4(12) . . ?
C120 N55 C145 124.4(10) . . ?
C145 N55 C43 116.0(11) . . ?
C63 C25 N26 122.6(8) . . ?
C63 C25 C61 119.1(9) . . ?
C61 C25 N26 118.1(8) . . ?
N26 C53 C115 117.4(12) . . ?
O36 C53 N26 122.1(9) . . ?
O36 C53 C115 120.4(11) . . ?
O38 C51 C46 120.8(8) . . ?
O137 C51 O38 118.9(9) . . ?
O137 C51 C46 119.5(9) . . ?
O66 C103 Ca32 63.2(5) . 1_655 ?
O66 C103 C18 118.6(9) . . ?
C18 C103 Ca32 173.7(11) . 1_655 ?
O89 C103 Ca32 58.4(6) . 1_655 ?
O89 C103 O66 121.3(9) . . ?
O89 C103 C18 120.1(9) . . ?
C58 C107 C49 119.2(9) . . ?
C58 C107 H107 120.4 . . ?
C49 C107 H107 120.4 . . ?
N42 C109 C122 116.0(10) . . ?
O98 C109 N42 123.1(10) . . ?
O98 C109 C122 120.9(13) . . ?
C100 C113 N42 122.6(8) . . ?
C100 C113 C45 118.3(9) . . ?
C45 C113 N42 118.7(8) . . ?
C111 C63 H63 118.9 . . ?
C25 C63 C111 122.2(8) . . ?
C25 C63 H63 118.9 . . ?
O78 C15 Ca64 75.1(5) . . ?
O78 C15 C116 116.5(9) . . ?
O78 C15 O11 127.5(9) . . ?
C116 C15 Ca64 168.3(7) . . ?
O11 C15 Ca64 52.7(5) . . ?
O11 C15 C116 115.9(9) . . ?
C18 C61 C25 119.7(9) . . ?
C18 C61 H61 120.1 . . ?
C25 C61 H61 120.1 . . ?
C90 C69 H69 120.8 . . ?
C115 C69 C90 118.4(14) . . ?
C115 C69 H69 120.8 . . ?
C21 C119 H119 118.6 . . ?
C21 C119 C131 122.7(12) . . ?
C131 C119 H119 118.6 . . ?
C122 C131 H131 119.5 . . ?
C119 C131 C122 121.0(12) . . ?
C119 C131 H131 119.5 . . ?
O76 C141 Ca74 66.0(5) . 1_565 ?
O76 C141 C72 121.7(8) . . ?
O76 C141 O108 119.7(10) . . ?
O76 C141 O79 116.8(10) . . ?
C72 C141 Ca74 170.5(8) . 1_565 ?
O108 C141 Ca74 56.7(7) . 1_565 ?
O108 C141 C72 117.4(10) . . ?
O79 C141 C72 116.4(11) . . ?
C104 C117 C30 117.7(13) . . ?
C104 C117 C2 122.9(11) . . ?
C2 C117 C30 119.0(11) . . ?
N55 C145 C56 119.0(12) . . ?
O31 C145 C56 117.0(15) . . ?
O31 C145 N55 122.3(11) . . ?
C95 C2 C117 117.8(14) . . ?
C95 C2 H2 121.1 . . ?
C117 C2 H2 121.1 . . ?
C59 O125 Ca32 139.6(9) . . ?
C149 N33 C147 111.8(11) . . ?
C59 N33 C149 128.6(12) . . ?
C59 N33 C147 118.5(11) . . ?
N33 C149 H14A 109.5 . . ?
N33 C149 H14B 109.5 . . ?
N33 C149 H14C 109.5 . . ?
H14A C149 H14B 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
N33 C147 H14D 109.5 . . ?
N33 C147 H14E 109.5 . . ?
N33 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
O125 C59 H59 113.0 . . ?
N33 C59 O125 134.0(14) . . ?
N33 C59 H59 113.0 . . ?
C51 O137 Ca74 105.1(7) . . ?
C9 C71 H71 120.0 . . ?
C9 C71 C41 120.0(13) . . ?
C41 C71 H71 120.0 . . ?
C71 C9 H9 118.8 . . ?
C71 C9 C130 122.3(13) . . ?
C130 C9 H9 118.8 . . ?
C9 C130 H130 120.8 . . ?
C37 C130 C9 118.4(12) . . ?
C37 C130 H130 120.8 . . ?
C130 C37 H37 119.4 . . ?
C130 C37 C136 121.2(12) . . ?
C136 C37 H37 119.4 . . ?
C37 C136 C41 117.8(10) . . ?
C142 C136 C37 125.4(12) . . ?
C142 C136 C41 116.8(11) . . ?
C81 C75 H75 121.9 . . ?
C81 C75 C128 116.2(14) . . ?
C128 C75 H75 121.9 . . ?
C75 C81 H81 117.4 . . ?
C132 C81 C75 125.2(15) . . ?
C132 C81 H81 117.4 . . ?
C81 C132 H132 121.8 . . ?
C140 C132 C81 116.3(14) . . ?
C140 C132 H132 121.8 . . ?
C132 C140 H140 120.1 . . ?
C132 C140 C146 119.8(14) . . ?
C146 C140 H140 120.1 . . ?
N138 C146 C140 115.5(12) . . ?
N138 C146 C128 121.1(11) . . ?
C128 C146 C140 123.2(12) . . ?
C146 N138 C41 120.7(12) . . ?
C71 C41 C136 120.2(11) . . ?
C71 C41 N138 120.4(11) . . ?
N138 C41 C136 119.3(11) . . ?
C136 C142 H142 118.0 . . ?
C136 C142 C128 124.0(13) . . ?
C128 C142 H142 118.0 . . ?
C146 C128 C75 117.3(11) . . ?
C146 C128 C142 117.2(12) . . ?
C142 C128 C75 125.5(13) . . ?
C141 O79 Ca74 97.3(9) . 1_565 ?
C112 O126 Ca70 93.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca64 O76 C141 Ca74 -103.6(6) 3_465 . . 1_565 ?
Ca64 O76 C141 C72 82.6(14) 3_465 . . . ?
Ca64 O76 C141 O108 -84.6(16) 3_465 . . . ?
Ca64 O76 C141 O79 -123.6(15) 3_465 . . . ?
Ca64 O78 C15 C116 178.2(11) . . . . ?
Ca64 O78 C15 O11 -6.1(15) . . . . ?
Ca64 O80 C13 O62 13.8(15) 1_565 . . . ?
Ca64 O80 C13 C101 -171.1(13) 1_565 . . . ?
Ca64 O50 C112 O14 -116.9(15) 1_565 . . . ?
Ca64 O50 C112 C16 75.5(18) 1_565 . . . ?
Ca64 O50 C112 O126 -58.3(19) 1_565 . . . ?
Ca64 O62 C13 O80 -15.1(16) 1_565 . . . ?
Ca64 O62 C13 C101 169.6(12) 1_565 . . . ?
Ca64 O11 C15 O78 7.4(18) . . . . ?
Ca64 O11 C15 C116 -176.9(9) . . . . ?
Ca64 C13 C101 C23 -115(4) 1_565 . . . ?
Ca64 C13 C101 C85 67(5) 1_565 . . . ?
Ca74 O76 C141 C72 -173.8(12) 1_565 . . . ?
Ca74 O76 C141 O108 19.0(15) 1_565 . . . ?
Ca74 O76 C141 O79 -19.9(16) 1_565 . . . ?
Ca74 O38 C51 C46 -175.9(11) . . . . ?
Ca74 O38 C51 O137 -6.3(12) . . . . ?
Ca74 O66 C103 Ca32 -101.8(5) 1_655 . . 1_655 ?
Ca74 O66 C103 C18 84.9(14) 1_655 . . . ?
Ca74 O66 C103 O89 -95.5(16) 1_655 . . . ?
Ca74 O78 C15 Ca64 -82.9(16) 3_544 . . . ?
Ca74 O78 C15 C116 95.4(18) 3_544 . . . ?
Ca74 O78 C15 O11 -89(2) 3_544 . . . ?
Ca74 O108 C141 O76 -20.9(16) 1_565 . . . ?
Ca74 O108 C141 C72 171.4(10) 1_565 . . . ?
Ca70 O80 C13 Ca64 -107.2(6) . . . 1_565 ?
Ca70 O80 C13 O62 -93.4(15) . . . . ?
Ca70 O80 C13 C101 81.7(15) . . . . ?
Ca70 O50 C112 O14 -18.3(12) . . . . ?
Ca70 O50 C112 C16 174.1(10) . . . . ?
Ca70 O50 C112 O126 40.4(11) . . . . ?
Ca70 O52 C54 O97 13.1(12) 1_565 . . . ?
Ca70 O52 C54 C49 -171.9(9) 1_565 . . . ?
Ca70 O28 C24 Ca32 -112.1(16) 3_545 . . 1_645 ?
Ca70 O28 C24 O48 -111.7(17) 3_545 . . . ?
Ca70 O28 C24 C111 68(2) 3_545 . . . ?
Ca32 O38 C51 C46 79.4(18) . . . . ?
Ca32 O38 C51 O137 -111.0(16) . . . . ?
Ca32 O66 C103 C18 -173.2(13) 1_655 . . . ?
Ca32 O66 C103 O89 6.4(16) 1_655 . . . ?
Ca32 O52 C54 Ca70 -106.8(6) 3_554 . . 1_565 ?
Ca32 O52 C54 O97 -93.8(13) 3_554 . . . ?
Ca32 O52 C54 C49 81.3(10) 3_554 . . . ?
Ca32 O28 C24 O48 0.4(12) 1_645 . . . ?
Ca32 O28 C24 C111 179.7(11) 1_645 . . . ?
Ca32 O48 C24 O28 -0.4(14) 1_645 . . . ?
Ca32 O48 C24 C111 -179.8(9) 1_645 . . . ?
Ca32 O89 C103 O66 -6.7(17) 1_655 . . . ?
Ca32 O89 C103 C18 172.9(13) 1_655 . . . ?
Ca32 O125 C59 N33 -169.5(14) . . . . ?
O76 C141 O79 Ca74 22.6(17) . . . 1_565 ?
O38 C51 O137 Ca74 7.8(15) . . . . ?
O80 C13 C101 C23 14(2) . . . . ?
O80 C13 C101 C85 -163.9(14) . . . . ?
O50 C112 O14 Ca70 20.9(13) . . . . ?
O50 C112 C16 C40 24.6(17) . . . . ?
O50 C112 C16 C6 -157.9(11) . . . . ?
O50 C112 O126 Ca70 -45.7(12) . . . . ?
N26 C30 C117 C104 -5.0(14) . . . . ?
N26 C30 C117 C2 -177.1(11) . . . . ?
N26 C25 C63 C111 177.7(11) . . . . ?
N26 C25 C61 C18 -172.4(12) . . . . ?
O52 C54 O97 Ca70 -13.6(13) . . . 1_565 ?
O52 C54 C49 C40 6.8(15) . . . . ?
O52 C54 C49 C107 177.4(10) . . . . ?
O28 C24 C111 C84 6.9(19) . . . . ?
O28 C24 C111 C63 -173.6(11) . . . . ?
O48 C24 C111 C84 -173.8(12) . . . . ?
O48 C24 C111 C63 5.7(19) . . . . ?
C40 C16 C6 C58 0.4(17) . . . . ?
C40 C49 C107 C58 -5.1(17) . . . . ?
C54 C49 C107 C58 -176.1(10) . . . . ?
C56 C90 C69 C115 5.2(19) . . . . ?
C56 C1 C87 C120 0.3(14) . . . . ?
C56 C1 C87 C95 -175.9(10) . . . . ?
C58 N60 C96 O94 2.6(17) . . . . ?
C58 N60 C96 C7 -176.3(9) . . . . ?
C58 N60 C106 O102 3.7(14) . . . . ?
C58 N60 C106 C21 175.0(8) . . . . ?
C72 C100 C113 N42 168.7(12) . . . . ?
C72 C100 C113 C45 -4(2) . . . . ?
C72 C141 O79 Ca74 177.8(9) . . . 1_565 ?
O34 C30 C117 C104 -173.7(11) . . . . ?
O34 C30 C117 C2 14.3(18) . . . . ?
C46 C45 C113 N42 -174.7(11) . . . . ?
C46 C45 C113 C100 -1(2) . . . . ?
C46 C51 O137 Ca74 177.5(9) . . . . ?
N60 C58 C6 C16 -178.5(10) . . . . ?
N60 C58 C107 C49 -179.2(10) . . . . ?
N60 C96 C7 C10 -178.2(10) . . . . ?
N60 C96 C7 C4 -4.0(16) . . . . ?
N60 C106 C21 C4 6.4(12) . . . . ?
N60 C106 C21 C119 178.9(9) . . . . ?
C24 C111 C63 C25 175.5(11) . . . . ?
C30 N26 C25 C63 -81.5(14) . . . . ?
C30 N26 C25 C61 93.5(13) . . . . ?
C30 N26 C53 O36 174.9(10) . . . . ?
C30 N26 C53 C115 -2.3(15) . . . . ?
C30 C117 C2 C95 179.2(12) . . . . ?
O62 C13 C101 C23 -171.1(13) . . . . ?
O62 C13 C101 C85 11(2) . . . . ?
C100 C72 C8 C46 -5.3(18) . . . . ?
C100 C72 C141 O76 -172.6(12) . . . . ?
C100 C72 C141 O108 -5(2) . . . . ?
C100 C72 C141 O79 33(2) . . . . ?
C116 C114 C43 C85 1(2) . . . . ?
C116 C114 C43 N55 178.7(13) . . . . ?
C116 C23 C101 C85 -2(2) . . . . ?
C116 C23 C101 C13 -178.9(13) . . . . ?
O94 C96 C7 C10 3.0(18) . . . . ?
O94 C96 C7 C4 177.2(12) . . . . ?
C112 C16 C6 C58 -177.2(11) . . . . ?
C114 C116 C23 C101 -1(2) . . . . ?
C114 C116 C15 Ca64 -2(5) . . . . ?
C114 C116 C15 O78 -173.3(13) . . . . ?
C114 C116 C15 O11 10.5(19) . . . . ?
C114 C43 C85 C101 -3(2) . . . . ?
C114 C43 N55 C120 87.8(14) . . . . ?
C114 C43 N55 C145 -97.0(14) . . . . ?
C96 N60 C106 O102 -174.6(11) . . . . ?
C96 N60 C106 C21 -3.3(14) . . . . ?
C122 C82 C20 C118 179.0(10) . . . . ?
C122 C82 C20 C57 5.9(13) . . . . ?
C122 C82 C4 C21 -5.5(15) . . . . ?
C122 C82 C4 C7 179.3(6) . . . . ?
C82 C122 C109 N42 -5.1(15) . . . . ?
C82 C122 C109 O98 176.2(11) . . . . ?
C82 C122 C131 C119 -10.0(16) . . . . ?
C82 C20 C57 O68 179.5(10) . . . . ?
C82 C20 C57 N42 -8.9(12) . . . . ?
C82 C4 C21 C106 176.2(9) . . . . ?
C82 C4 C21 C119 3.4(14) . . . . ?
C82 C4 C7 C96 -177.3(9) . . . . ?
C82 C4 C7 C10 -3.5(15) . . . . ?
C120 C87 C95 C2 -179.7(13) . . . . ?
C120 N55 C145 C56 -5.6(18) . . . . ?
C120 N55 C145 O31 -170.1(13) . . . . ?
C84 C18 C103 O66 7(2) . . . . ?
C84 C18 C103 O89 -172.4(14) . . . . ?
C84 C18 C61 C25 -6(2) . . . . ?
C84 C111 C63 C25 -4.9(18) . . . . ?
O102 C106 C21 C4 177.8(9) . . . . ?
O102 C106 C21 C119 -9.7(15) . . . . ?
C90 C56 C1 C104 4.1(16) . . . . ?
C90 C56 C1 C87 -175.1(10) . . . . ?
C90 C56 C145 N55 176.9(12) . . . . ?
C90 C56 C145 O31 -18(2) . . . . ?
C118 C20 C57 O68 6.0(15) . . . . ?
C118 C20 C57 N42 177.6(9) . . . . ?
C118 C10 C7 C96 -180.0(10) . . . . ?
C118 C10 C7 C4 6.2(16) . . . . ?
C104 C1 C87 C120 -178.9(9) . . . . ?
C104 C1 C87 C95 4.9(16) . . . . ?
C104 C115 C53 N26 -1.4(13) . . . . ?
C104 C115 C53 O36 -178.6(9) . . . . ?
C104 C115 C69 C90 0.7(17) . . . . ?
C104 C117 C2 C95 8(2) . . . . ?
C106 N60 C96 O94 -179.0(11) . . . . ?
C106 N60 C96 C7 2.1(16) . . . . ?
C106 C21 C119 C131 -177.2(10) . . . . ?
O14 C112 C16 C40 -143.8(12) . . . . ?
O14 C112 C16 C6 33.7(16) . . . . ?
C16 C40 C49 C54 178.0(9) . . . . ?
C16 C40 C49 C107 7.5(15) . . . . ?
C16 C112 O14 Ca70 -170.6(8) . . . . ?
C16 C112 O126 Ca70 174.8(8) . . . . ?
C20 C82 C4 C21 177.3(5) . . . . ?
C20 C82 C4 C7 2.0(14) . . . . ?
C20 C118 C10 C7 -7.7(17) . . . . ?
C18 C84 C111 C24 -178.8(12) . . . . ?
C18 C84 C111 C63 1.7(17) . . . . ?
C8 C72 C100 C113 7.7(19) . . . . ?
C8 C72 C141 O76 1.5(19) . . . . ?
C8 C72 C141 O108 169.0(14) . . . . ?
C8 C72 C141 O79 -152.4(16) . . . . ?
C8 C46 C45 C113 3.9(19) . . . . ?
C8 C46 C51 O38 18.2(18) . . . . ?
C8 C46 C51 O137 -151.3(13) . . . . ?
C10 C118 C20 C82 6.7(16) . . . . ?
C10 C118 C20 C57 -180.0(9) . . . . ?
C4 C82 C20 C118 -3.9(15) . . . . ?
C4 C82 C20 C57 -177.0(9) . . . . ?
C4 C21 C119 C131 -4.7(15) . . . . ?
C1 C56 C90 C69 -7.2(18) . . . . ?
C1 C56 C145 N55 7.8(17) . . . . ?
C1 C56 C145 O31 173.1(12) . . . . ?
C1 C104 C115 C53 -179.0(9) . . . . ?
C1 C104 C115 C69 -3.4(16) . . . . ?
C1 C104 C117 C30 -177.8(9) . . . . ?
C1 C104 C117 C2 -6.1(16) . . . . ?
C1 C87 C95 C2 -3(2) . . . . ?
C6 C58 N60 C96 85.9(14) . . . . ?
C6 C58 N60 C106 -92.6(14) . . . . ?
C6 C58 C107 C49 0(2) . . . . ?
C87 C120 N55 C43 175.5(8) . . . . ?
C87 C120 N55 C145 0.8(15) . . . . ?
C87 C95 C2 C117 -3(2) . . . . ?
C45 C46 C8 C72 -0.6(17) . . . . ?
C45 C46 C51 O38 -161.0(11) . . . . ?
C45 C46 C51 O137 29.5(18) . . . . ?
C23 C116 C114 C43 1(2) . . . . ?
C23 C116 C15 Ca64 178(4) . . . . ?
C23 C116 C15 O78 6.8(19) . . . . ?
C23 C116 C15 O11 -169.3(13) . . . . ?
O47 C120 C87 C1 178.5(12) . . . . ?
O47 C120 C87 C95 -5.3(18) . . . . ?
O47 C120 N55 C43 -1.2(16) . . . . ?
O47 C120 N55 C145 -175.9(12) . . . . ?
C43 C85 C101 C23 4(2) . . . . ?
C43 C85 C101 C13 -178.9(14) . . . . ?
C43 N55 C145 C56 179.5(10) . . . . ?
C43 N55 C145 O31 15.0(19) . . . . ?
O97 C54 C49 C40 -178.0(11) . . . . ?
O97 C54 C49 C107 -7.3(16) . . . . ?
C49 C40 C16 C112 172.3(9) . . . . ?
C49 C40 C16 C6 -5.3(16) . . . . ?
C49 C54 O97 Ca70 171.3(8) . . . 1_565 ?
C21 C4 C7 C96 7.5(14) . . . . ?
C21 C4 C7 C10 -178.7(10) . . . . ?
C21 C119 C131 C122 8.1(17) . . . . ?
C85 C43 N55 C120 -94.3(16) . . . . ?
C85 C43 N55 C145 80.8(17) . . . . ?
C57 N42 C109 O98 180.0(11) . . . . ?
C57 N42 C109 C122 1.4(16) . . . . ?
C57 N42 C113 C100 91.3(14) . . . . ?
C57 N42 C113 C45 -95.7(14) . . . . ?
C7 C4 C21 C106 -8.7(13) . . . . ?
C7 C4 C21 C119 178.5(9) . . . . ?
C111 C84 C18 C103 -175.5(12) . . . . ?
C111 C84 C18 C61 3.8(19) . . . . ?
C115 C104 C1 C56 1.1(15) . . . . ?
C115 C104 C1 C87 -179.8(6) . . . . ?
C115 C104 C117 C30 1.8(15) . . . . ?
C115 C104 C117 C2 173.5(10) . . . . ?
N55 C120 C87 C1 1.9(14) . . . . ?
N55 C120 C87 C95 178.2(10) . . . . ?
N55 C43 C85 C101 179.1(14) . . . . ?
C25 N26 C30 O34 -10.1(15) . . . . ?
C25 N26 C30 C117 -179.3(8) . . . . ?
C25 N26 C53 O36 -0.4(13) . . . . ?
C25 N26 C53 C115 -177.6(8) . . . . ?
C53 N26 C30 O34 174.5(10) . . . . ?
C53 N26 C30 C117 5.4(15) . . . . ?
C53 N26 C25 C63 94.3(13) . . . . ?
C53 N26 C25 C61 -90.7(13) . . . . ?
C53 C115 C69 C90 176.3(9) . . . . ?
C51 C46 C8 C72 -179.7(10) . . . . ?
C51 C46 C45 C113 -176.9(12) . . . . ?
C103 C18 C61 C25 173.3(12) . . . . ?
C107 C58 N60 C96 -94.7(13) . . . . ?
C107 C58 N60 C106 86.8(13) . . . . ?
C107 C58 C6 C16 2(2) . . . . ?
C109 N42 C57 O68 177.4(10) . . . . ?
C109 N42 C57 C20 5.5(14) . . . . ?
C109 N42 C113 C100 -87.2(15) . . . . ?
C109 N42 C113 C45 85.7(14) . . . . ?
C109 C122 C82 C20 1.5(14) . . . . ?
C109 C122 C82 C4 -175.7(9) . . . . ?
C109 C122 C131 C119 174.4(10) . . . . ?
C113 N42 C57 O68 -1.0(14) . . . . ?
C113 N42 C57 C20 -172.9(7) . . . . ?
C113 N42 C109 O98 -1.7(16) . . . . ?
C113 N42 C109 C122 179.7(9) . . . . ?
C63 C25 C61 C18 3(2) . . . . ?
C15 C116 C114 C43 -178.6(12) . . . . ?
C15 C116 C23 C101 179.0(12) . . . . ?
C61 C18 C103 O66 -172.1(13) . . . . ?
C61 C18 C103 O89 8(2) . . . . ?
C61 C25 C63 C111 2.8(19) . . . . ?
C69 C115 C53 N26 -177.1(10) . . . . ?
C69 C115 C53 O36 5.7(16) . . . . ?
C131 C122 C82 C20 -174.3(9) . . . . ?
C131 C122 C82 C4 8.5(14) . . . . ?
C131 C122 C109 N42 170.5(10) . . . . ?
C131 C122 C109 O98 -8.2(17) . . . . ?
C141 C72 C100 C113 -178.3(12) . . . . ?
C141 C72 C8 C46 -179.0(10) . . . . ?
C117 C104 C1 C56 -179.3(6) . . . . ?
C117 C104 C1 C87 -0.1(16) . . . . ?
C117 C104 C115 C53 1.4(14) . . . . ?
C117 C104 C115 C69 177.0(11) . . . . ?
C145 C56 C90 C69 -176.8(11) . . . . ?
C145 C56 C1 C104 174.0(11) . . . . ?
C145 C56 C1 C87 -5.2(15) . . . . ?
C149 N33 C59 O125 -161.6(18) . . . . ?
C147 N33 C59 O125 5(3) . . . . ?
C71 C9 C130 C37 1.7(11) . . . . ?
C9 C71 C41 C136 2.6(17) . . . . ?
C9 C71 C41 N138 -172.6(10) . . . . ?
C9 C130 C37 C136 -1.7(19) . . . . ?
C130 C37 C136 C41 2(2) . . . . ?
C130 C37 C136 C142 -177.1(15) . . . . ?
C37 C136 C41 C71 -3(2) . . . . ?
C37 C136 C41 N138 172.8(13) . . . . ?
C37 C136 C142 C128 178.7(16) . . . . ?
C136 C142 C128 C75 -171.9(18) . . . . ?
C136 C142 C128 C146 7(3) . . . . ?
C75 C81 C132 C140 -18(3) . . . . ?
C81 C75 C128 C146 -2(3) . . . . ?
C81 C75 C128 C142 176.7(18) . . . . ?
C81 C132 C140 C146 13(3) . . . . ?
C132 C140 C146 N138 -179.9(18) . . . . ?
C132 C140 C146 C128 -5(3) . . . . ?
C140 C146 N138 C41 172.1(16) . . . . ?
C140 C146 C128 C75 -1(3) . . . . ?
C140 C146 C128 C142 179.9(17) . . . . ?
C146 N138 C41 C71 -174.8(16) . . . . ?
C146 N138 C41 C136 10(2) . . . . ?
N138 C146 C128 C75 173.8(17) . . . . ?
N138 C146 C128 C142 -5(3) . . . . ?
C41 C71 C9 C130 -2.2(9) . . . . ?
C41 C136 C142 C128 -1(2) . . . . ?
C142 C136 C41 C71 176.7(13) . . . . ?
C142 C136 C41 N138 -8(2) . . . . ?
C128 C75 C81 C132 12(3) . . . . ?
C128 C146 N138 C41 -3(3) . . . . ?
O126 C112 C16 C40 158.6(13) . . . . ?
O126 C112 C16 C6 -23.9(17) . . . . ?

_smtbx_masks_special_details     ?
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 -0.015 -0.969 0.301 714.1 207.1 ?
2 -0.015 -0.116 0.801 714.1 207.2 ?
3 0.485 -0.915 0.301 714.1 207.2 ?
4 0.485 -0.204 0.801 714.1 207.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.579
_oxdiff_exptl_absorpt_empirical_full_min 0.644
