# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20190416-55_sq
_database_code_depnum_ccdc_archive 'CCDC 2008501'
loop_
_audit_author_name
_audit_author_address
'Jian-Hua Qin'
;luoyang normal university
China
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H60 Ca3 N8 O20'
_chemical_formula_sum            'C96 H60 Ca3 N8 O20'
_chemical_formula_weight         1765.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1Ca1
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'
Ca Ca 0.2262 0.3064 '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                   11.9690(9)
_cell_length_b                   15.4198(10)
_cell_length_c                   17.4200(14)
_cell_angle_alpha                74.789(6)
_cell_angle_beta                 70.647(7)
_cell_angle_gamma                76.008(6)
_cell_volume                     2884.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7370
_cell_measurement_theta_min      3.5670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35615
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00   1.00   1.00   30.00    --  -13.80 122.00 103.72   67
  2  ω    -20.00  17.00   1.00   30.00    --  -13.80  19.00   0.00   37
  3  ω    -70.00  -5.00   1.00   30.00    --  -13.80 129.00-166.49   65
  4  ω    -82.00  -7.00   1.00   30.00    --  -13.80 -38.00 120.00   75
  5  ω    -81.00  -6.00   1.00   30.00    --  -13.80 -57.00 -30.00   75
  6  ω    -53.00  41.00   1.00   30.00    --   14.74 -77.00 120.00   94
  7  ω     -1.00  80.00   1.00   30.00    --   14.74  77.00-120.00   81
  8  ω     -3.00  72.00   1.00   30.00    --   14.74  38.00 120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0238092000
_diffrn_orient_matrix_UB_12      -0.0443112000
_diffrn_orient_matrix_UB_13      0.0185029000
_diffrn_orient_matrix_UB_21      -0.0542914000
_diffrn_orient_matrix_UB_22      -0.0014268000
_diffrn_orient_matrix_UB_23      0.0327723000
_diffrn_orient_matrix_UB_31      -0.0234155000
_diffrn_orient_matrix_UB_32      -0.0193529000
_diffrn_orient_matrix_UB_33      -0.0228678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7123
_reflns_number_total             12349
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.030
_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)+(0.1058P)²+1.7956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 H10A-H10B
 1.42 with sigma of 0.02
 Ca2-H10A \\sim Ca2-H10B
 with sigma of 0.01
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
  C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
 C27(H27), C28(H28), C31(H31), C32(H32), C36(H36), C37(H37), C41(H41), C42(H42),
  C46(H46), C47(H47)
;
_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 0.500000 1.000000 0.000000 0.0244(3) Uani 1 2 d S T P . .
Ca2 Ca 0.17877(7) 1.02744(5) 0.05467(5) 0.0250(2) Uani 1 1 d D . . . .
O1 O 0.3548(3) 0.9605(2) 0.11936(19) 0.0501(9) Uani 1 1 d . . . . .
O2 O 0.1848(3) 0.9112(2) 0.1813(2) 0.0542(9) Uani 1 1 d . . . . .
O3 O 1.1016(3) 0.1384(2) 0.1368(2) 0.0559(9) Uani 1 1 d . . . . .
O4 O 1.2409(3) 0.2228(3) 0.1082(3) 0.0746(13) Uani 1 1 d . . . . .
O5 O 1.2498(3) 0.2186(2) 0.8764(2) 0.0609(10) Uani 1 1 d . . . . .
O6 O 1.1158(3) 0.12665(19) 0.93957(18) 0.0410(8) Uani 1 1 d . . . . .
O7 O 0.3817(3) 0.9493(2) 0.9475(2) 0.0524(9) Uani 1 1 d . . . . .
O8 O 0.2070(3) 0.90836(19) 0.97522(18) 0.0392(7) Uani 1 1 d . . . . .
O9 O -0.0240(2) 1.00357(19) 0.09823(17) 0.0377(7) Uani 1 1 d . . . . .
H9A H -0.089373 1.039266 0.096909 0.057 Uiso 1 1 d R . . . .
H9B H -0.028723 0.959386 0.078889 0.057 Uiso 1 1 d R . . . .
O10 O 0.3457(3) 1.12636(19) -0.00600(19) 0.0333(7) Uani 1 1 d D . . . .
N1 N 0.5441(3) 0.6471(2) 0.5583(2) 0.0341(8) Uani 1 1 d . . . . .
H1 H 0.592047 0.595590 0.558876 0.041 Uiso 1 1 calc R . . . .
N2 N 0.6920(3) 0.5379(2) 0.6624(2) 0.0349(9) Uani 1 1 d . . . . .
N3 N 0.8358(3) 0.4373(2) 0.5333(2) 0.0362(9) Uani 1 1 d . . . . .
H3 H 0.774255 0.480115 0.538699 0.043 Uiso 1 1 calc R . . . .
N4 N 0.6726(3) 0.5317(2) 0.4356(2) 0.0321(8) Uani 1 1 d . . . . .
C1 C 0.2905(4) 0.9094(3) 0.1775(3) 0.0333(10) Uani 1 1 d . . . . .
C2 C 0.3460(4) 0.8465(3) 0.2421(3) 0.0347(10) Uani 1 1 d . . . . .
C3 C 0.2771(4) 0.7956(3) 0.3111(3) 0.0469(12) Uani 1 1 d . . . . .
H3A H 0.195616 0.800225 0.317848 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3294(4) 0.7369(3) 0.3712(3) 0.0521(13) Uani 1 1 d . . . . .
H4 H 0.282007 0.704389 0.418559 0.062 Uiso 1 1 calc R . . . .
C5 C 0.4505(4) 0.7275(3) 0.3601(2) 0.0339(10) Uani 1 1 d . . . . .
C6 C 0.5179(4) 0.7784(4) 0.2910(3) 0.0545(14) Uani 1 1 d . . . . .
H6 H 0.599915 0.772574 0.283237 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4659(4) 0.8384(4) 0.2326(3) 0.0561(14) Uani 1 1 d . . . . .
H7 H 0.512843 0.873218 0.186808 0.067 Uiso 1 1 calc R . . . .
C8 C 1.1408(4) 0.2021(3) 0.1458(3) 0.0447(12) Uani 1 1 d . . . . .
C9 C 1.0596(4) 0.2575(3) 0.2102(3) 0.0383(11) Uani 1 1 d . . . . .
C10 C 0.9482(4) 0.2375(3) 0.2590(3) 0.0484(13) Uani 1 1 d . . . . .
H10 H 0.920504 0.189756 0.251664 0.058 Uiso 1 1 calc R . . . .
C11 C 0.8779(4) 0.2867(3) 0.3179(3) 0.0506(13) Uani 1 1 d . . . . .
H11 H 0.802686 0.272420 0.349438 0.061 Uiso 1 1 calc R . . . .
C12 C 0.9163(4) 0.3570(3) 0.3314(3) 0.0380(11) Uani 1 1 d . . . . .
C13 C 1.0274(5) 0.3771(3) 0.2836(3) 0.0558(14) Uani 1 1 d . . . . .
H13 H 1.055199 0.424081 0.292135 0.067 Uiso 1 1 calc R . . . .
C14 C 1.0996(4) 0.3278(3) 0.2220(3) 0.0539(14) Uani 1 1 d . . . . .
H14 H 1.174000 0.342820 0.189423 0.065 Uiso 1 1 calc R . . . .
C15 C 1.1539(4) 0.1942(3) 0.8868(3) 0.0372(10) Uani 1 1 d . . . . .
C16 C 1.0770(4) 0.2502(3) 0.8312(3) 0.0346(10) Uani 1 1 d . . . . .
C17 C 1.1227(4) 0.3169(3) 0.7647(3) 0.0438(12) Uani 1 1 d . . . . .
H17 H 1.199914 0.327465 0.755139 0.053 Uiso 1 1 calc R . . . .
C18 C 1.0548(4) 0.3676(3) 0.7127(3) 0.0447(12) Uani 1 1 d . . . . .
H18 H 1.087673 0.410583 0.667269 0.054 Uiso 1 1 calc R . . . .
C19 C 0.9383(4) 0.3552(3) 0.7274(3) 0.0318(10) Uani 1 1 d . . . . .
C20 C 0.8916(4) 0.2894(3) 0.7948(3) 0.0386(11) Uani 1 1 d . . . . .
H20 H 0.813399 0.280219 0.805470 0.046 Uiso 1 1 calc R . . . .
C21 C 0.9603(4) 0.2376(3) 0.8458(3) 0.0381(11) Uani 1 1 d . . . . .
H21 H 0.928047 0.193652 0.890527 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3161(4) 0.9052(3) 0.9359(3) 0.0333(10) Uani 1 1 d . . . . .
C23 C 0.3709(4) 0.8440(3) 0.8731(3) 0.0335(10) Uani 1 1 d . . . . .
C24 C 0.3017(4) 0.8004(3) 0.8513(3) 0.0475(13) Uani 1 1 d . . . . .
H24 H 0.219059 0.808674 0.875809 0.057 Uiso 1 1 calc R . . . .
C25 C 0.3527(4) 0.7445(3) 0.7937(3) 0.0462(12) Uani 1 1 d . . . . .
H25 H 0.303874 0.716548 0.779380 0.055 Uiso 1 1 calc R . . . .
C26 C 0.4757(4) 0.7299(3) 0.7572(3) 0.0366(10) Uani 1 1 d . . . . .
C27 C 0.5453(4) 0.7744(3) 0.7795(3) 0.0480(13) Uani 1 1 d . . . . .
H27 H 0.628096 0.765417 0.755672 0.058 Uiso 1 1 calc R . . . .
C28 C 0.4951(4) 0.8308(3) 0.8353(3) 0.0459(12) Uani 1 1 d . . . . .
H28 H 0.543517 0.860412 0.848275 0.055 Uiso 1 1 calc R . . . .
C29 C 0.5116(4) 0.6651(3) 0.4220(2) 0.0323(10) Uani 1 1 d . . . . .
C30 C 0.4949(4) 0.6936(3) 0.4947(2) 0.0340(10) Uani 1 1 d . . . . .
C31 C 0.4219(4) 0.7754(3) 0.5182(3) 0.0443(12) Uani 1 1 d . . . . .
H31 H 0.378118 0.820090 0.486808 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4275(4) 0.7768(3) 0.5948(3) 0.0444(12) Uani 1 1 d . . . . .
H32 H 0.388157 0.822343 0.625120 0.053 Uiso 1 1 calc R . . . .
C33 C 0.5049(4) 0.6953(3) 0.6198(3) 0.0347(10) Uani 1 1 d . . . . .
C34 C 0.5337(4) 0.6695(3) 0.6950(3) 0.0356(10) Uani 1 1 d . . . . .
C35 C 0.6166(4) 0.5932(3) 0.7152(3) 0.0375(11) Uani 1 1 d . . . . .
C36 C 0.6411(4) 0.5637(3) 0.7944(3) 0.0411(11) Uani 1 1 d . . . . .
H36 H 0.600936 0.588714 0.841412 0.049 Uiso 1 1 calc R . . . .
C37 C 0.7331(4) 0.4928(3) 0.7878(3) 0.0407(11) Uani 1 1 d . . . . .
H37 H 0.769004 0.460709 0.829225 0.049 Uiso 1 1 calc R . . . .
C38 C 0.7656(4) 0.4760(3) 0.7056(2) 0.0315(10) Uani 1 1 d . . . . .
C39 C 0.8629(4) 0.4132(3) 0.6715(3) 0.0309(9) Uani 1 1 d . . . . .
C40 C 0.8973(4) 0.3983(3) 0.5909(3) 0.0375(11) Uani 1 1 d . . . . .
C41 C 0.9952(4) 0.3322(4) 0.5574(3) 0.0567(15) Uani 1 1 d . . . . .
H41 H 1.052107 0.296262 0.583274 0.068 Uiso 1 1 calc R . . . .
C42 C 0.9901(4) 0.3313(3) 0.4802(3) 0.0550(14) Uani 1 1 d . . . . .
H42 H 1.042942 0.294830 0.443883 0.066 Uiso 1 1 calc R . . . .
C43 C 0.8882(4) 0.3970(3) 0.4658(3) 0.0341(10) Uani 1 1 d . . . . .
C44 C 0.8430(4) 0.4102(3) 0.3978(3) 0.0324(10) Uani 1 1 d . . . . .
C45 C 0.7393(4) 0.4704(3) 0.3869(2) 0.0329(10) Uani 1 1 d . . . . .
C46 C 0.6929(4) 0.4836(3) 0.3168(3) 0.0422(11) Uani 1 1 d . . . . .
H46 H 0.720587 0.449295 0.275475 0.051 Uiso 1 1 calc R . . . .
C47 C 0.6015(4) 0.5553(3) 0.3232(3) 0.0441(12) Uani 1 1 d . . . . .
H47 H 0.555176 0.580101 0.286548 0.053 Uiso 1 1 calc R . . . .
C48 C 0.5892(4) 0.5864(3) 0.3980(2) 0.0330(10) Uani 1 1 d . . . . .
H10A H 0.312(6) 1.155(4) 0.034(3) 0.16(3) Uiso 1 1 d D . . . .
H10B H 0.316(6) 1.151(5) -0.047(3) 0.26(6) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca2 3.5870(8) 2_675 ?
Ca1 Ca2 3.5870(8) . ?
Ca1 O1 2.273(3) . ?
Ca1 O1 2.273(3) 2_675 ?
Ca1 O7 2.284(3) 2_676 ?
Ca1 O7 2.284(3) 1_554 ?
Ca1 O10 2.345(3) 2_675 ?
Ca1 O10 2.345(3) . ?
Ca2 O1 2.586(3) . ?
Ca2 O2 2.460(3) . ?
Ca2 O3 2.339(3) 1_465 ?
Ca2 O6 2.400(3) 1_464 ?
Ca2 O7 2.756(3) 1_554 ?
Ca2 O8 2.475(3) 1_554 ?
Ca2 O9 2.381(3) . ?
Ca2 O10 2.581(3) . ?
Ca2 C1 2.891(4) . ?
Ca2 C22 2.971(4) 1_554 ?
O1 C1 1.265(5) . ?
O2 C1 1.239(5) . ?
O3 C8 1.251(5) . ?
O4 C8 1.233(6) . ?
O5 C15 1.235(5) . ?
O6 C15 1.260(5) . ?
O7 C22 1.248(5) . ?
O8 C22 1.253(5) . ?
N1 C30 1.377(5) . ?
N1 C33 1.356(5) . ?
N2 C35 1.370(5) . ?
N2 C38 1.383(5) . ?
N3 C40 1.367(5) . ?
N3 C43 1.366(5) . ?
N4 C45 1.364(5) . ?
N4 C48 1.368(5) . ?
C1 C2 1.503(5) . ?
C2 C3 1.379(6) . ?
C2 C7 1.368(6) . ?
C3 C4 1.404(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.372(6) . ?
C5 C29 1.504(5) . ?
C6 C7 1.388(6) . ?
C8 C9 1.520(6) . ?
C9 C10 1.380(6) . ?
C9 C14 1.371(6) . ?
C10 C11 1.365(6) . ?
C11 C12 1.374(6) . ?
C12 C13 1.373(7) . ?
C12 C44 1.502(6) . ?
C13 C14 1.403(6) . ?
C15 C16 1.516(5) . ?
C16 C17 1.387(6) . ?
C16 C21 1.387(6) . ?
C17 C18 1.380(6) . ?
C18 C19 1.383(6) . ?
C19 C20 1.391(6) . ?
C19 C39 1.515(5) . ?
C20 C21 1.378(5) . ?
C22 C23 1.511(5) . ?
C23 C24 1.376(6) . ?
C23 C28 1.399(6) . ?
C24 C25 1.384(6) . ?
C25 C26 1.385(6) . ?
C26 C27 1.394(6) . ?
C26 C34 1.497(6) . ?
C27 C28 1.367(6) . ?
C29 C30 1.387(5) . ?
C29 C48 1.404(5) . ?
C30 C31 1.423(6) . ?
C31 C32 1.364(6) . ?
C32 C33 1.430(6) . ?
C33 C34 1.398(5) . ?
C34 C35 1.394(5) . ?
C35 C36 1.439(5) . ?
C36 C37 1.350(6) . ?
C37 C38 1.430(6) . ?
C38 C39 1.395(5) . ?
C39 C40 1.390(6) . ?
C40 C41 1.426(6) . ?
C41 C42 1.371(6) . ?
C42 C43 1.431(6) . ?
C43 C44 1.409(5) . ?
C44 C45 1.395(5) . ?
C45 C46 1.450(5) . ?
C46 C47 1.353(6) . ?
C47 C48 1.455(5) . ?

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
Ca2 Ca1 Ca2 180.0 . 2_675 ?
O1 Ca1 Ca2 45.92(7) 2_675 2_675 ?
O1 Ca1 Ca2 134.08(7) 2_675 . ?
O1 Ca1 Ca2 134.08(7) . 2_675 ?
O1 Ca1 Ca2 45.92(7) . . ?
O1 Ca1 O1 180.0 . 2_675 ?
O1 Ca1 O7 99.32(12) 2_675 1_554 ?
O1 Ca1 O7 80.68(12) 2_675 2_676 ?
O1 Ca1 O7 80.68(12) . 1_554 ?
O1 Ca1 O7 99.32(12) . 2_676 ?
O1 Ca1 O10 77.80(11) 2_675 2_675 ?
O1 Ca1 O10 77.80(11) . . ?
O1 Ca1 O10 102.20(11) 2_675 . ?
O1 Ca1 O10 102.21(11) . 2_675 ?
O7 Ca1 Ca2 129.80(8) 1_554 2_675 ?
O7 Ca1 Ca2 129.80(8) 2_676 . ?
O7 Ca1 Ca2 50.20(8) 2_676 2_675 ?
O7 Ca1 Ca2 50.20(8) 1_554 . ?
O7 Ca1 O7 180.0 2_676 1_554 ?
O7 Ca1 O10 78.89(11) 2_676 2_675 ?
O7 Ca1 O10 101.11(11) 2_676 . ?
O7 Ca1 O10 78.89(11) 1_554 . ?
O7 Ca1 O10 101.11(11) 1_554 2_675 ?
O10 Ca1 Ca2 134.08(8) 2_675 . ?
O10 Ca1 Ca2 134.08(8) . 2_675 ?
O10 Ca1 Ca2 45.92(8) 2_675 2_675 ?
O10 Ca1 Ca2 45.92(8) . . ?
O10 Ca1 O10 180.0 . 2_675 ?
O1 Ca2 Ca1 39.14(7) . . ?
O1 Ca2 O7 66.94(10) . 1_554 ?
O1 Ca2 C1 25.94(11) . . ?
O1 Ca2 C22 83.43(11) . 1_554 ?
O2 Ca2 Ca1 88.37(8) . . ?
O2 Ca2 O1 51.10(10) . . ?
O2 Ca2 O7 98.01(11) . 1_554 ?
O2 Ca2 O8 91.07(11) . 1_554 ?
O2 Ca2 O10 117.65(10) . . ?
O2 Ca2 C1 25.16(11) . . ?
O2 Ca2 C22 96.09(12) . 1_554 ?
O3 Ca2 Ca1 106.80(9) 1_465 . ?
O3 Ca2 O1 92.12(12) 1_465 . ?
O3 Ca2 O2 88.71(13) 1_465 . ?
O3 Ca2 O6 92.83(12) 1_465 1_464 ?
O3 Ca2 O7 144.81(11) 1_465 1_554 ?
O3 Ca2 O8 165.73(11) 1_465 1_554 ?
O3 Ca2 O9 83.86(11) 1_465 . ?
O3 Ca2 O10 79.44(11) 1_465 . ?
O3 Ca2 C1 90.60(12) 1_465 . ?
O3 Ca2 C22 169.14(13) 1_465 1_554 ?
O6 Ca2 Ca1 107.65(8) 1_464 . ?
O6 Ca2 O1 145.96(11) 1_464 . ?
O6 Ca2 O2 162.64(11) 1_464 . ?
O6 Ca2 O7 90.66(11) 1_464 1_554 ?
O6 Ca2 O8 83.21(10) 1_464 1_554 ?
O6 Ca2 O10 79.59(10) 1_464 . ?
O6 Ca2 C1 171.50(12) 1_464 . ?
O6 Ca2 C22 85.49(11) 1_464 1_554 ?
O7 Ca2 Ca1 39.55(6) 1_554 . ?
O7 Ca2 C1 82.08(11) 1_554 . ?
O7 Ca2 C22 24.80(10) 1_554 1_554 ?
O8 Ca2 Ca1 87.45(7) 1_554 . ?
O8 Ca2 O1 98.83(10) 1_554 . ?
O8 Ca2 O7 49.25(9) 1_554 1_554 ?
O8 Ca2 O10 113.09(10) 1_554 . ?
O8 Ca2 C1 95.26(11) 1_554 . ?
O8 Ca2 C22 24.50(10) 1_554 1_554 ?
O9 Ca2 Ca1 165.11(7) . . ?
O9 Ca2 O1 132.42(10) . . ?
O9 Ca2 O2 81.37(10) . . ?
O9 Ca2 O6 81.61(10) . 1_464 ?
O9 Ca2 O7 131.25(10) . 1_554 ?
O9 Ca2 O8 82.00(10) . 1_554 ?
O9 Ca2 O10 154.08(10) . . ?
O9 Ca2 C1 106.52(11) . . ?
O9 Ca2 C22 106.46(11) . 1_554 ?
O10 Ca2 Ca1 40.75(6) . . ?
O10 Ca2 O1 68.29(10) . . ?
O10 Ca2 O7 66.80(10) . 1_554 ?
O10 Ca2 C1 93.41(11) . . ?
O10 Ca2 C22 89.71(11) . 1_554 ?
C1 Ca2 Ca1 63.88(9) . . ?
C1 Ca2 C22 89.69(11) . 1_554 ?
C22 Ca2 Ca1 63.76(8) 1_554 . ?
Ca1 O1 Ca2 94.94(10) . . ?
C1 O1 Ca1 157.9(3) . . ?
C1 O1 Ca2 90.6(2) . . ?
C1 O2 Ca2 97.2(3) . . ?
C8 O3 Ca2 134.8(3) . 1_645 ?
C15 O6 Ca2 133.5(3) . 1_646 ?
Ca1 O7 Ca2 90.24(10) 1_556 1_556 ?
C22 O7 Ca1 164.5(3) . 1_556 ?
C22 O7 Ca2 87.3(2) . 1_556 ?
C22 O8 Ca2 100.5(2) . 1_556 ?
Ca1 O10 Ca2 93.33(10) . . ?
C33 N1 C30 109.2(3) . . ?
C35 N2 C38 106.7(3) . . ?
C40 N3 C43 108.9(3) . . ?
C45 N4 C48 107.6(3) . . ?
O1 C1 Ca2 63.5(2) . . ?
O1 C1 C2 118.0(4) . . ?
O2 C1 Ca2 57.6(2) . . ?
O2 C1 O1 121.0(4) . . ?
O2 C1 C2 121.0(4) . . ?
C2 C1 Ca2 178.5(3) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 120.3(4) . . ?
C7 C2 C3 119.2(4) . . ?
C2 C3 C4 120.3(4) . . ?
C5 C4 C3 120.1(4) . . ?
C4 C5 C29 122.4(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C29 118.6(4) . . ?
C5 C6 C7 121.1(4) . . ?
C2 C7 C6 120.3(4) . . ?
O3 C8 C9 117.3(4) . . ?
O4 C8 O3 125.6(4) . . ?
O4 C8 C9 117.0(4) . . ?
C10 C9 C8 122.1(4) . . ?
C14 C9 C8 119.0(4) . . ?
C14 C9 C10 118.8(4) . . ?
C11 C10 C9 121.2(4) . . ?
C10 C11 C12 121.1(5) . . ?
C11 C12 C44 122.4(4) . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C44 119.4(4) . . ?
C12 C13 C14 121.1(5) . . ?
C9 C14 C13 119.5(5) . . ?
O5 C15 O6 125.1(4) . . ?
O5 C15 C16 117.0(4) . . ?
O6 C15 C16 117.9(4) . . ?
C17 C16 C15 119.8(4) . . ?
C21 C16 C15 121.6(4) . . ?
C21 C16 C17 118.6(4) . . ?
C18 C17 C16 120.7(4) . . ?
C17 C18 C19 120.7(4) . . ?
C18 C19 C20 118.7(4) . . ?
C18 C19 C39 120.4(4) . . ?
C20 C19 C39 120.9(4) . . ?
C21 C20 C19 120.5(4) . . ?
C20 C21 C16 120.8(4) . . ?
O7 C22 Ca2 67.9(2) . 1_556 ?
O7 C22 O8 122.7(4) . . ?
O7 C22 C23 118.7(4) . . ?
O8 C22 Ca2 54.97(19) . 1_556 ?
O8 C22 C23 118.6(4) . . ?
C23 C22 Ca2 172.6(3) . 1_556 ?
C24 C23 C22 121.7(4) . . ?
C24 C23 C28 118.4(4) . . ?
C28 C23 C22 119.9(4) . . ?
C23 C24 C25 121.3(4) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 C34 121.9(4) . . ?
C27 C26 C34 120.3(4) . . ?
C28 C27 C26 121.8(4) . . ?
C27 C28 C23 120.2(4) . . ?
C30 C29 C5 117.4(3) . . ?
C30 C29 C48 125.3(3) . . ?
C48 C29 C5 117.1(3) . . ?
N1 C30 C29 126.3(4) . . ?
N1 C30 C31 107.5(3) . . ?
C29 C30 C31 126.2(4) . . ?
C32 C31 C30 107.9(4) . . ?
C31 C32 C33 107.4(4) . . ?
N1 C33 C32 108.0(3) . . ?
N1 C33 C34 126.1(4) . . ?
C34 C33 C32 125.9(4) . . ?
C33 C34 C26 118.0(3) . . ?
C35 C34 C26 117.2(4) . . ?
C35 C34 C33 124.7(4) . . ?
N2 C35 C34 126.0(4) . . ?
N2 C35 C36 109.4(3) . . ?
C34 C35 C36 124.6(4) . . ?
C37 C36 C35 107.1(4) . . ?
C36 C37 C38 107.7(3) . . ?
N2 C38 C37 109.1(3) . . ?
N2 C38 C39 124.8(4) . . ?
C39 C38 C37 125.8(3) . . ?
C38 C39 C19 117.1(3) . . ?
C38 C39 C40 126.2(3) . . ?
C40 C39 C19 116.7(3) . . ?
N3 C40 C39 125.9(4) . . ?
N3 C40 C41 108.2(4) . . ?
C39 C40 C41 125.6(4) . . ?
C42 C41 C40 107.6(4) . . ?
C41 C42 C43 107.1(4) . . ?
N3 C43 C42 108.2(4) . . ?
N3 C43 C44 126.2(4) . . ?
C44 C43 C42 125.3(4) . . ?
C43 C44 C12 116.3(4) . . ?
C45 C44 C12 118.8(4) . . ?
C45 C44 C43 124.9(4) . . ?
N4 C45 C44 125.5(4) . . ?
N4 C45 C46 109.4(3) . . ?
C44 C45 C46 124.8(4) . . ?
C47 C46 C45 106.8(4) . . ?
C46 C47 C48 107.3(4) . . ?
N4 C48 C29 126.4(4) . . ?
N4 C48 C47 108.8(3) . . ?
C29 C48 C47 124.5(4) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.097 0.000 0.500 621 142 ' '
2 -0.095 0.500 0.000 499 109 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.598
_oxdiff_exptl_absorpt_empirical_full_min 0.345
