# 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_20190829-7
_database_code_depnum_ccdc_archive 'CCDC 2024587'
loop_
_audit_author_name
_audit_author_address
'Ying-Xia Wang'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-11-21 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C86 H70 Ca3 N4 O16'
_chemical_formula_sum            'C86 H70 Ca3 N4 O16'
_chemical_formula_weight         1535.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ca'
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                   8.7338(5)
_cell_length_b                   12.7784(9)
_cell_length_c                   21.2690(19)
_cell_angle_alpha                73.111(7)
_cell_angle_beta                 84.390(6)
_cell_angle_gamma                76.799(5)
_cell_volume                     2210.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8340
_cell_measurement_theta_min      3.8640
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            18661
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  71.00   1.00   32.99    --   17.96 178.00 -30.00   26
  2  ω     -2.00  86.00   1.00   32.99    --   17.96  57.00-180.00   88
  3  ω     -8.00  87.00   1.00   32.99    --   17.96  38.00  90.00   95
  4  ω    -52.00  43.00   1.00   32.99    --   17.96 -38.00 -90.00   95
  5  ω    -31.00   9.00   1.00   32.99    --  -18.27  57.00-120.00   40
  6  ω    -19.00  21.00   1.00   32.99    --  -18.27-102.00  36.00   40
  7  ω    -24.00   2.00   1.00   32.99    --  -18.27 -99.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0819309000
_diffrn_orient_matrix_UB_12      -0.0229527000
_diffrn_orient_matrix_UB_13      -0.0008696000
_diffrn_orient_matrix_UB_21      0.0053342000
_diffrn_orient_matrix_UB_22      0.0312980000
_diffrn_orient_matrix_UB_23      -0.0333753000
_diffrn_orient_matrix_UB_31      0.0150108000
_diffrn_orient_matrix_UB_32      0.0448774000
_diffrn_orient_matrix_UB_33      0.0100697000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5369
_reflns_number_total             9410
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9410
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0906
_refine_ls_restrained_S_all      0.965
_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)+(0.1518P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2637
_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, All O(H,H) groups
2. Restrained distances
 O8-C41B = O8-C41A
 1.25 with sigma of 0.02
 N1B-C41B = N2A-C41A
 1.45 with sigma of 0.02
 C41B-C42B
 1.5 with sigma of 0.02
 N1B-C43B = N1B-C44B = N2A-C44B = N2A-C43A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq, Uanis(C43B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43B) = Uanis(C44B)
4. Others
 Fixed Sof: N1B(0.5) N2A(0.5) C41A(0.6) C41B(0.4) C42A(0.6) H42A(0.6)
 H42B(0.6) H42C(0.6) C42B(0.4) H42D(0.4) H42E(0.4) H42F(0.4) C43A(0.6)
 H43A(0.6) H43B(0.6) H43C(0.6) C43B(0.4) H43D(0.4) H43E(0.4) H43F(0.4)
 C44A(0.6) H44A(0.6) H44B(0.6) H44C(0.6) C44B(0.4) H44D(0.4) H44E(0.4) H44F(0.4)
5.a Rotating group:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C43A(H43A,H43B,H43C), C43B(H43D,
 H43E,H43F), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.59219(9) 0.16844(7) 0.99913(4) 0.0342(2) Uani 1 1 d . . . . .
Ca2 Ca 1.0000 1.0000 0.0000 0.0277(3) Uani 1 2 d S T P . .
O1 O 0.4936(5) 0.1216(3) 0.91698(15) 0.0603(9) Uani 1 1 d . . . . .
O2 O 0.5342(4) -0.0544(3) 0.91641(14) 0.0512(8) Uani 1 1 d . . . . .
O3 O -0.3302(4) 0.2259(3) 0.08656(17) 0.0561(9) Uani 1 1 d . . . . .
O4 O -0.1639(3) 0.0761(3) 0.07354(14) 0.0460(8) Uani 1 1 d . . . . .
O5 O 1.3208(4) 0.6927(3) 0.09085(17) 0.0566(9) Uani 1 1 d . . . . .
O6 O 1.1481(4) 0.8523(2) 0.07277(15) 0.0485(8) Uani 1 1 d . . . . .
O7 O 0.7956(4) 0.9075(3) -0.00051(16) 0.0623(9) Uani 1 1 d . . . . .
H7A H 0.7701 0.9171 -0.0404 0.093 Uiso 1 1 d GR . . . .
H7B H 0.7137 0.9340 0.0208 0.093 Uiso 1 1 d GR . . . .
O8 O 0.3563(4) 0.2924(4) 0.9965(2) 0.0721(11) Uani 1 1 d D . . . .
N1 N 0.4591(5) 0.3156(3) 0.39863(15) 0.0466(10) Uani 1 1 d . . . . .
N1B N 0.2327(18) 0.4718(10) 0.9803(8) 0.107(5) Uani 0.5 1 d D . . A 2
N2A N 0.2311(18) 0.4361(10) 1.0317(6) 0.091(4) Uani 0.5 1 d D . . B 1
C1 C 0.5154(5) 0.0475(4) 0.88824(18) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.5140(5) 0.0838(3) 0.81493(18) 0.0332(9) Uani 1 1 d . . . . .
C3 C 0.4504(5) 0.0262(3) 0.78127(19) 0.0380(9) Uani 1 1 d . . . . .
H3 H 0.4121 -0.0370 0.8044 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4440(5) 0.0626(3) 0.71374(19) 0.0413(10) Uani 1 1 d . . . . .
H4 H 0.3984 0.0248 0.6918 0.050 Uiso 1 1 calc R . . . .
C5 C 0.5040(5) 0.1545(3) 0.67783(18) 0.0392(10) Uani 1 1 d . . . . .
C6 C 0.5735(5) 0.2089(3) 0.7115(2) 0.0414(10) Uani 1 1 d . . . . .
H6 H 0.6185 0.2688 0.6882 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5764(5) 0.1746(3) 0.77962(19) 0.0383(9) Uani 1 1 d . . . . .
H7 H 0.6206 0.2130 0.8017 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4884(6) 0.1966(4) 0.6054(2) 0.0466(11) Uani 1 1 d . . . . .
C9 C 0.5033(7) 0.1233(4) 0.5667(2) 0.0604(15) Uani 1 1 d . . . . .
H9 H 0.5221 0.0466 0.5865 0.072 Uiso 1 1 calc R . . . .
C10 C 0.4906(7) 0.1626(4) 0.5007(2) 0.0537(13) Uani 1 1 d . . . . .
H10 H 0.4995 0.1119 0.4761 0.064 Uiso 1 1 calc R . . . .
C11 C 0.4649(5) 0.2756(4) 0.46866(18) 0.0388(10) Uani 1 1 d . . . . .
C12 C 0.4463(6) 0.3497(4) 0.5059(2) 0.0480(11) Uani 1 1 d . . . . .
H12 H 0.4251 0.4262 0.4856 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4590(6) 0.3110(4) 0.5735(2) 0.0519(12) Uani 1 1 d . . . . .
H13 H 0.4478 0.3620 0.5980 0.062 Uiso 1 1 calc R . . . .
C14 C 0.5598(5) 0.3863(3) 0.36317(19) 0.0381(9) Uani 1 1 d . . . . .
C15 C 0.7066(5) 0.3789(3) 0.38687(19) 0.0393(10) Uani 1 1 d . . . . .
H15 H 0.7370 0.3296 0.4275 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8064(5) 0.4445(3) 0.3502(2) 0.0412(10) Uani 1 1 d . . . . .
H16 H 0.9037 0.4386 0.3666 0.049 Uiso 1 1 calc R . . . .
C17 C 0.7659(5) 0.5199(3) 0.2888(2) 0.0373(9) Uani 1 1 d . . . . .
C18 C 0.6168(5) 0.5307(3) 0.2682(2) 0.0429(10) Uani 1 1 d . . . . .
H18 H 0.5834 0.5835 0.2290 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5167(6) 0.4651(4) 0.3043(2) 0.0456(11) Uani 1 1 d . . . . .
H19 H 0.4173 0.4740 0.2887 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8796(5) 0.5829(3) 0.2467(2) 0.0393(9) Uani 1 1 d . . . . .
C21 C 1.0371(5) 0.5317(3) 0.2388(2) 0.0428(10) Uani 1 1 d . . . . .
H21 H 1.0747 0.4590 0.2641 0.051 Uiso 1 1 calc R . . . .
C22 C 1.1370(5) 0.5865(3) 0.1946(2) 0.0434(10) Uani 1 1 d . . . . .
H22 H 1.2408 0.5501 0.1899 0.052 Uiso 1 1 calc R . . . .
C23 C 1.0858(5) 0.6960(3) 0.15657(19) 0.0358(9) Uani 1 1 d . . . . .
C24 C 0.9319(5) 0.7494(4) 0.1662(2) 0.0472(11) Uani 1 1 d . . . . .
H24 H 0.8967 0.8238 0.1431 0.057 Uiso 1 1 calc R . . . .
C25 C 0.8302(6) 0.6930(4) 0.2101(2) 0.0522(12) Uani 1 1 d . . . . .
H25 H 0.7267 0.7297 0.2151 0.063 Uiso 1 1 calc R . . . .
C26 C 1.1913(5) 0.7495(3) 0.1036(2) 0.0389(9) Uani 1 1 d . . . . .
C27 C 0.3678(5) 0.2722(3) 0.36498(18) 0.0391(10) Uani 1 1 d . . . . .
C28 C 0.2203(5) 0.2558(4) 0.38841(19) 0.0401(10) Uani 1 1 d . . . . .
H28 H 0.1841 0.2681 0.4288 0.048 Uiso 1 1 calc R . . . .
C29 C 0.1233(5) 0.2214(3) 0.3538(2) 0.0394(10) Uani 1 1 d . . . . .
H29 H 0.0243 0.2104 0.3711 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1763(5) 0.2033(3) 0.29256(19) 0.0373(9) Uani 1 1 d . . . . .
C31 C 0.3280(5) 0.2130(4) 0.2714(2) 0.0438(11) Uani 1 1 d . . . . .
H31 H 0.3673 0.1961 0.2324 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4238(5) 0.2471(4) 0.3063(2) 0.0443(10) Uani 1 1 d . . . . .
H32 H 0.5255 0.2532 0.2906 0.053 Uiso 1 1 calc R . . . .
C34 C -0.0833(5) 0.2396(4) 0.2411(2) 0.0435(11) Uani 1 1 d . . . . .
H34 H -0.1255 0.2880 0.2667 0.052 Uiso 1 1 calc R . . . .
C35 C -0.1750(5) 0.2279(4) 0.1947(2) 0.0424(11) Uani 1 1 d . . . . .
H35 H -0.2770 0.2702 0.1884 0.051 Uiso 1 1 calc R . . . .
C36 C -0.1157(5) 0.1538(3) 0.15786(19) 0.0353(9) Uani 1 1 d . . . . .
C37 C -0.2086(5) 0.1518(4) 0.1027(2) 0.0385(10) Uani 1 1 d . . . . .
C38 C 0.0345(5) 0.0890(4) 0.1689(2) 0.0450(11) Uani 1 1 d . . . . .
H38 H 0.0741 0.0367 0.1456 0.054 Uiso 1 1 calc R . . . .
C39 C 0.1261(5) 0.1018(4) 0.2146(2) 0.0481(12) Uani 1 1 d . . . . .
H39 H 0.2265 0.0572 0.2220 0.058 Uiso 1 1 calc R . . . .
C40 C 0.0713(5) 0.1796(3) 0.24962(19) 0.0364(9) Uani 1 1 d . . . . .
C41A C 0.3015(14) 0.3930(10) 0.9836(7) 0.071(3) Uani 0.6 1 d D . . B 1
C41B C 0.2951(19) 0.3685(12) 1.0217(7) 0.057(4) Uani 0.4 1 d D U . A 2
C42A C 0.266(3) 0.4602(15) 0.9056(7) 0.120(6) Uani 0.6 1 d . U . B 1
H42A H 0.3174 0.4135 0.8783 0.180 Uiso 0.6 1 calc GR . . B 1
H42B H 0.3059 0.5278 0.8938 0.180 Uiso 0.6 1 calc GR . . B 1
H42C H 0.1549 0.4784 0.8993 0.180 Uiso 0.6 1 calc GR . . B 1
C42B C 0.211(3) 0.366(3) 1.0883(11) 0.116(10) Uani 0.4 1 d D U . A 2
H42D H 0.1244 0.3292 1.0929 0.175 Uiso 0.4 1 calc GR . . A 2
H42E H 0.1727 0.4408 1.0913 0.175 Uiso 0.4 1 calc GR . . A 2
H42F H 0.2834 0.3254 1.1227 0.175 Uiso 0.4 1 calc GR . . A 2
C43A C 0.286(2) 0.367(2) 1.0945(8) 0.133(8) Uani 0.6 1 d D U . B 1
H43A H 0.3895 0.3765 1.1000 0.199 Uiso 0.6 1 calc GR . . B 1
H43B H 0.2903 0.2902 1.0972 0.199 Uiso 0.6 1 calc GR . . B 1
H43C H 0.2159 0.3882 1.1284 0.199 Uiso 0.6 1 calc GR . . B 1
C43B C 0.325(3) 0.483(2) 0.9163(13) 0.122(8) Uani 0.4 1 d D U . A 2
H43D H 0.3931 0.5342 0.9123 0.183 Uiso 0.4 1 calc GR . . A 2
H43E H 0.2545 0.5105 0.8806 0.183 Uiso 0.4 1 calc GR . . A 2
H43F H 0.3877 0.4111 0.9151 0.183 Uiso 0.4 1 calc GR . . A 2
C44A C 0.139(2) 0.5717(12) 0.9995(10) 0.118(7) Uani 0.6 1 d . U . B 1
H44A H 0.0643 0.5753 0.9685 0.177 Uiso 0.6 1 calc GR . . B 1
H44B H 0.2160 0.6145 0.9777 0.177 Uiso 0.6 1 calc GR . . B 1
H44C H 0.0862 0.6017 1.0341 0.177 Uiso 0.6 1 calc GR . . B 1
C44B C 0.190(4) 0.5547(17) 1.0241(14) 0.122(8) Uani 0.4 1 d D . . A 2
H44D H 0.0902 0.5483 1.0464 0.183 Uiso 0.4 1 calc GR . . A 2
H44E H 0.1845 0.6299 0.9969 0.183 Uiso 0.4 1 calc GR . . A 2
H44F H 0.2696 0.5367 1.0560 0.183 Uiso 0.4 1 calc GR . . A 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
Ca1 Ca2 3.7158(8) 1_546 ?
Ca1 O1 2.300(3) . ?
Ca1 O2 2.323(3) 2_657 ?
Ca1 O3 2.392(3) 1_656 ?
Ca1 O4 2.619(3) 1_656 ?
Ca1 O5 2.397(3) 2_766 ?
Ca1 O6 2.615(3) 2_766 ?
Ca1 O8 2.289(4) . ?
Ca1 C26 2.866(4) 2_766 ?
Ca1 C37 2.869(4) 1_656 ?
Ca2 Ca1 3.7158(8) 2_766 ?
Ca2 Ca1 3.7158(8) 1_564 ?
Ca2 O4 2.292(3) 2_665 ?
Ca2 O4 2.292(3) 1_665 ?
Ca2 O6 2.282(3) . ?
Ca2 O6 2.282(3) 2_775 ?
Ca2 O7 2.358(3) 2_775 ?
Ca2 O7 2.358(3) . ?
Ca2 H7A 2.7799 . ?
Ca2 H7B 2.7729 . ?
O1 C1 1.240(5) . ?
O2 Ca1 2.323(3) 2_657 ?
O2 C1 1.245(5) . ?
O3 Ca1 2.392(3) 1_454 ?
O3 C37 1.251(5) . ?
O4 Ca1 2.619(3) 1_454 ?
O4 Ca2 2.292(3) 1_445 ?
O4 C37 1.266(4) . ?
O5 Ca1 2.397(3) 2_766 ?
O5 C26 1.248(5) . ?
O6 Ca1 2.615(3) 2_766 ?
O6 C26 1.273(5) . ?
O7 H7A 0.8652 . ?
O7 H7B 0.8642 . ?
O8 C41A 1.223(12) . ?
O8 C41B 1.236(13) . ?
N1 C11 1.429(5) . ?
N1 C14 1.413(5) . ?
N1 C27 1.413(5) . ?
N1B C41B 1.379(14) . ?
N1B C43B 1.501(18) . ?
N1B C44B 1.567(17) . ?
N2A C41A 1.334(13) . ?
N2A C43A 1.428(15) . ?
N2A C44A 1.70(2) . ?
C1 C2 1.493(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C5 C6 1.389(5) . ?
C5 C8 1.486(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(6) . ?
C8 C13 1.396(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(6) . ?
C11 C12 1.376(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(6) . ?
C14 C19 1.383(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(6) . ?
C17 C18 1.378(6) . ?
C17 C20 1.486(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(6) . ?
C20 C25 1.388(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(5) . ?
C23 C24 1.386(6) . ?
C23 C26 1.491(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(6) . ?
C25 H25 0.9300 . ?
C26 Ca1 2.866(4) 2_766 ?
C27 C28 1.375(6) . ?
C27 C32 1.394(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(5) . ?
C30 C31 1.379(6) . ?
C30 C40 1.490(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.391(5) . ?
C34 C40 1.392(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(5) . ?
C36 C37 1.499(5) . ?
C36 C38 1.384(6) . ?
C37 Ca1 2.869(4) 1_454 ?
C38 H38 0.9300 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(5) . ?
C41A C42A 1.656(19) . ?
C41B C42B 1.526(18) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 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
O1 Ca1 Ca2 99.40(10) . 1_546 ?
O1 Ca1 O2 94.43(12) . 2_657 ?
O1 Ca1 O3 174.55(13) . 1_656 ?
O1 Ca1 O4 133.21(11) . 1_656 ?
O1 Ca1 O5 83.36(13) . 2_766 ?
O1 Ca1 O6 82.73(12) . 2_766 ?
O1 Ca1 C26 83.01(13) . 2_766 ?
O1 Ca1 C37 159.31(13) . 1_656 ?
O2 Ca1 Ca2 102.81(9) 2_657 1_546 ?
O2 Ca1 O3 83.52(12) 2_657 1_656 ?
O2 Ca1 O4 83.22(11) 2_657 1_656 ?
O2 Ca1 O5 170.16(12) 2_657 2_766 ?
O2 Ca1 O6 137.54(11) 2_657 2_766 ?
O2 Ca1 C26 163.83(12) 2_657 2_766 ?
O2 Ca1 C37 82.72(12) 2_657 1_656 ?
O3 Ca1 Ca2 85.99(8) 1_656 1_546 ?
O3 Ca1 O4 51.67(9) 1_656 1_656 ?
O3 Ca1 O5 97.80(13) 1_656 2_766 ?
O3 Ca1 O6 102.19(12) 1_656 2_766 ?
O3 Ca1 C26 100.35(13) 1_656 2_766 ?
O3 Ca1 C37 25.50(10) 1_656 1_656 ?
O4 Ca1 Ca2 37.63(6) 1_656 1_546 ?
O4 Ca1 C26 86.93(11) 1_656 2_766 ?
O4 Ca1 C37 26.17(10) 1_656 1_656 ?
O5 Ca1 Ca2 87.02(8) 2_766 1_546 ?
O5 Ca1 O4 105.29(12) 2_766 1_656 ?
O5 Ca1 O6 51.83(10) 2_766 2_766 ?
O5 Ca1 C26 25.50(10) 2_766 2_766 ?
O5 Ca1 C37 102.69(13) 2_766 1_656 ?
O6 Ca1 Ca2 37.41(6) 2_766 1_546 ?
O6 Ca1 O4 69.32(9) 2_766 1_656 ?
O6 Ca1 C26 26.35(10) 2_766 2_766 ?
O6 Ca1 C37 85.63(11) 2_766 1_656 ?
O8 Ca1 Ca2 172.29(12) . 1_546 ?
O8 Ca1 O1 85.03(14) . . ?
O8 Ca1 O2 83.02(14) . 2_657 ?
O8 Ca1 O3 89.70(13) . 1_656 ?
O8 Ca1 O4 140.18(12) . 1_656 ?
O8 Ca1 O5 87.24(14) . 2_766 ?
O8 Ca1 O6 138.27(13) . 2_766 ?
O8 Ca1 C26 112.54(14) . 2_766 ?
O8 Ca1 C37 114.76(13) . 1_656 ?
C26 Ca1 Ca2 62.14(8) 2_766 1_546 ?
C26 Ca1 C37 94.03(12) 2_766 1_656 ?
C37 Ca1 Ca2 61.68(8) 1_656 1_546 ?
Ca1 Ca2 Ca1 180.0 2_766 1_564 ?
Ca1 Ca2 H7A 64.0 1_564 . ?
Ca1 Ca2 H7A 116.0 2_766 . ?
Ca1 Ca2 H7B 49.7 1_564 . ?
Ca1 Ca2 H7B 130.3 2_766 . ?
O4 Ca2 Ca1 44.25(7) 2_665 2_766 ?
O4 Ca2 Ca1 135.75(7) 2_665 1_564 ?
O4 Ca2 Ca1 135.75(7) 1_665 2_766 ?
O4 Ca2 Ca1 44.25(7) 1_665 1_564 ?
O4 Ca2 O4 180.0 2_665 1_665 ?
O4 Ca2 O7 96.04(12) 1_665 2_775 ?
O4 Ca2 O7 83.96(12) 2_665 2_775 ?
O4 Ca2 O7 96.04(12) 2_665 . ?
O4 Ca2 O7 83.96(12) 1_665 . ?
O4 Ca2 H7A 94.6 1_665 . ?
O4 Ca2 H7A 85.4 2_665 . ?
O4 Ca2 H7B 67.1 1_665 . ?
O4 Ca2 H7B 112.9 2_665 . ?
O6 Ca2 Ca1 135.89(8) 2_775 2_766 ?
O6 Ca2 Ca1 44.11(8) 2_775 1_564 ?
O6 Ca2 Ca1 44.11(8) . 2_766 ?
O6 Ca2 Ca1 135.89(8) . 1_564 ?
O6 Ca2 O4 98.80(11) . 1_665 ?
O6 Ca2 O4 98.80(11) 2_775 2_665 ?
O6 Ca2 O4 81.20(11) . 2_665 ?
O6 Ca2 O4 81.20(11) 2_775 1_665 ?
O6 Ca2 O6 180.00(14) 2_775 . ?
O6 Ca2 O7 95.03(12) . . ?
O6 Ca2 O7 84.97(12) . 2_775 ?
O6 Ca2 O7 95.03(12) 2_775 2_775 ?
O6 Ca2 O7 84.97(12) 2_775 . ?
O6 Ca2 H7A 73.6 2_775 . ?
O6 Ca2 H7A 106.4 . . ?
O6 Ca2 H7B 80.2 2_775 . ?
O6 Ca2 H7B 99.8 . . ?
O7 Ca2 Ca1 116.46(9) 2_775 1_564 ?
O7 Ca2 Ca1 116.46(9) . 2_766 ?
O7 Ca2 Ca1 63.54(9) 2_775 2_766 ?
O7 Ca2 Ca1 63.54(9) . 1_564 ?
O7 Ca2 O7 180.0 2_775 . ?
O7 Ca2 H7A 17.0 . . ?
O7 Ca2 H7A 163.0 2_775 . ?
O7 Ca2 H7B 17.0 . . ?
O7 Ca2 H7B 163.0 2_775 . ?
H7A Ca2 H7B 29.3 . . ?
C1 O1 Ca1 141.6(3) . . ?
C1 O2 Ca1 136.5(3) . 2_657 ?
C37 O3 Ca1 99.1(2) . 1_454 ?
Ca2 O4 Ca1 98.12(10) 1_445 1_454 ?
C37 O4 Ca1 88.0(2) . 1_454 ?
C37 O4 Ca2 150.9(3) . 1_445 ?
C26 O5 Ca1 98.7(2) . 2_766 ?
Ca2 O6 Ca1 98.49(11) . 2_766 ?
C26 O6 Ca1 87.9(2) . 2_766 ?
C26 O6 Ca2 154.4(3) . . ?
Ca2 O7 H7A 110.4 . . ?
Ca2 O7 H7B 109.8 . . ?
H7A O7 H7B 108.6 . . ?
C41A O8 Ca1 140.8(6) . . ?
C41B O8 Ca1 137.5(8) . . ?
C14 N1 C11 119.9(3) . . ?
C27 N1 C11 119.3(3) . . ?
C27 N1 C14 120.3(3) . . ?
C41B N1B C43B 107.3(17) . . ?
C41B N1B C44B 106.3(14) . . ?
C43B N1B C44B 129.4(18) . . ?
C41A N2A C43A 111.2(15) . . ?
C41A N2A C44A 109.8(13) . . ?
C43A N2A C44A 136.6(14) . . ?
O1 C1 O2 124.5(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 118.1(3) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C8 120.7(4) . . ?
C6 C5 C8 120.9(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 121.2(4) . . ?
C9 C8 C13 117.5(4) . . ?
C13 C8 C5 121.3(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.1(4) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 N1 121.5(4) . . ?
C12 C11 N1 120.3(4) . . ?
C12 C11 C10 118.2(4) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C15 C14 N1 120.8(4) . . ?
C19 C14 N1 121.4(4) . . ?
C19 C14 C15 117.8(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(4) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C20 121.7(4) . . ?
C18 C17 C16 116.9(4) . . ?
C18 C17 C20 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.7(4) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C17 121.6(4) . . ?
C25 C20 C17 120.8(4) . . ?
C25 C20 C21 117.5(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C26 120.0(4) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C26 121.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
O5 C26 Ca1 55.8(2) . 2_766 ?
O5 C26 O6 121.4(4) . . ?
O5 C26 C23 119.3(4) . . ?
O6 C26 Ca1 65.7(2) . 2_766 ?
O6 C26 C23 119.3(4) . . ?
C23 C26 Ca1 174.6(3) . 2_766 ?
C28 C27 N1 121.1(4) . . ?
C28 C27 C32 118.1(4) . . ?
C32 C27 N1 120.8(4) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.3(4) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C40 121.8(4) . . ?
C31 C30 C29 118.0(3) . . ?
C31 C30 C40 120.1(4) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C40 120.5(3) . . ?
C40 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 C38 119.3(3) . . ?
C38 C36 C37 120.8(3) . . ?
O3 C37 Ca1 55.41(19) . 1_454 ?
O3 C37 O4 121.2(4) . . ?
O3 C37 C36 118.7(3) . . ?
O4 C37 Ca1 65.8(2) . 1_454 ?
O4 C37 C36 120.1(4) . . ?
C36 C37 Ca1 174.1(3) . 1_454 ?
C36 C38 H38 120.0 . . ?
C36 C38 C39 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C34 C40 C30 120.5(3) . . ?
C39 C40 C30 121.3(4) . . ?
C39 C40 C34 118.1(4) . . ?
O8 C41A N2A 118.9(13) . . ?
O8 C41A C42A 117.0(11) . . ?
N2A C41A C42A 121.0(13) . . ?
O8 C41B N1B 117.8(14) . . ?
O8 C41B C42B 131.1(19) . . ?
N1B C41B C42B 105.8(18) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N2A C43A H43A 109.5 . . ?
N2A C43A H43B 109.5 . . ?
N2A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N1B C43B H43D 109.5 . . ?
N1B C43B H43E 109.5 . . ?
N1B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N2A C44A H44A 109.5 . . ?
N2A C44A H44B 109.5 . . ?
N2A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N1B C44B H44D 109.5 . . ?
N1B C44B H44E 109.5 . . ?
N1B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

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 O2 48.7(7) . . . . ?
Ca1 O1 C1 C2 -133.3(4) . . . . ?
Ca1 O2 C1 O1 49.0(6) 2_657 . . . ?
Ca1 O2 C1 C2 -129.0(3) 2_657 . . . ?
Ca1 O3 C37 O4 -0.4(5) 1_454 . . . ?
Ca1 O3 C37 C36 179.9(3) 1_454 . . . ?
Ca1 O4 C37 O3 0.3(4) 1_454 . . . ?
Ca1 O4 C37 C36 -179.9(4) 1_454 . . . ?
Ca1 O5 C26 O6 -3.2(5) 2_766 . . . ?
Ca1 O5 C26 C23 177.5(3) 2_766 . . . ?
Ca1 O6 C26 O5 2.9(4) 2_766 . . . ?
Ca1 O6 C26 C23 -177.8(3) 2_766 . . . ?
Ca1 O8 C41A N2A -115.1(12) . . . . ?
Ca1 O8 C41A C42A 84.6(14) . . . . ?
Ca1 O8 C41B N1B 126.1(12) . . . . ?
Ca1 O8 C41B C42B -84(2) . . . . ?
Ca2 O4 C37 Ca1 103.2(5) 1_445 . . 1_454 ?
Ca2 O4 C37 O3 103.5(6) 1_445 . . . ?
Ca2 O4 C37 C36 -76.7(7) 1_445 . . . ?
Ca2 O6 C26 Ca1 105.4(6) . . . 2_766 ?
Ca2 O6 C26 O5 108.4(7) . . . . ?
Ca2 O6 C26 C23 -72.4(8) . . . . ?
O1 C1 C2 C3 -143.6(4) . . . . ?
O1 C1 C2 C7 36.8(6) . . . . ?
O2 C1 C2 C3 34.5(6) . . . . ?
O2 C1 C2 C7 -145.1(4) . . . . ?
N1 C11 C12 C13 -177.0(4) . . . . ?
N1 C14 C15 C16 176.8(4) . . . . ?
N1 C14 C19 C18 -177.1(4) . . . . ?
N1 C27 C28 C29 175.0(4) . . . . ?
N1 C27 C32 C31 -175.0(4) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
C1 C2 C7 C6 -179.4(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C3 C4 C5 C8 -176.6(4) . . . . ?
C4 C5 C6 C7 -2.7(7) . . . . ?
C4 C5 C8 C9 -38.2(7) . . . . ?
C4 C5 C8 C13 142.2(5) . . . . ?
C5 C6 C7 C2 1.8(7) . . . . ?
C5 C8 C9 C10 -179.2(5) . . . . ?
C5 C8 C13 C12 179.3(5) . . . . ?
C6 C5 C8 C9 144.4(5) . . . . ?
C6 C5 C8 C13 -35.3(7) . . . . ?
C7 C2 C3 C4 -2.8(6) . . . . ?
C8 C5 C6 C7 174.8(4) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C9 C8 C13 C12 -0.4(8) . . . . ?
C9 C10 C11 N1 177.0(5) . . . . ?
C9 C10 C11 C12 -2.3(8) . . . . ?
C10 C11 C12 C13 2.3(7) . . . . ?
C11 N1 C14 C15 29.5(6) . . . . ?
C11 N1 C14 C19 -150.3(4) . . . . ?
C11 N1 C27 C28 42.6(6) . . . . ?
C11 N1 C27 C32 -138.7(4) . . . . ?
C11 C12 C13 C8 -1.0(8) . . . . ?
C13 C8 C9 C10 0.5(8) . . . . ?
C14 N1 C11 C10 -124.6(5) . . . . ?
C14 N1 C11 C12 54.7(6) . . . . ?
C14 N1 C27 C28 -145.7(4) . . . . ?
C14 N1 C27 C32 33.0(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C14 C19 C18 3.2(6) . . . . ?
C15 C16 C17 C18 3.8(6) . . . . ?
C15 C16 C17 C20 -174.3(4) . . . . ?
C16 C17 C18 C19 -4.2(6) . . . . ?
C16 C17 C20 C21 42.3(6) . . . . ?
C16 C17 C20 C25 -142.3(4) . . . . ?
C17 C18 C19 C14 0.7(7) . . . . ?
C17 C20 C21 C22 172.8(4) . . . . ?
C17 C20 C25 C24 -174.1(4) . . . . ?
C18 C17 C20 C21 -135.8(4) . . . . ?
C18 C17 C20 C25 39.6(6) . . . . ?
C19 C14 C15 C16 -3.5(6) . . . . ?
C20 C17 C18 C19 174.0(4) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C21 C20 C25 C24 1.5(7) . . . . ?
C21 C22 C23 C24 2.2(6) . . . . ?
C21 C22 C23 C26 -173.2(4) . . . . ?
C22 C23 C24 C25 -3.4(7) . . . . ?
C22 C23 C26 O5 4.9(6) . . . . ?
C22 C23 C26 O6 -174.3(4) . . . . ?
C23 C24 C25 C20 1.6(8) . . . . ?
C24 C23 C26 O5 -170.2(4) . . . . ?
C24 C23 C26 O6 10.6(6) . . . . ?
C25 C20 C21 C22 -2.7(6) . . . . ?
C26 C23 C24 C25 171.8(4) . . . . ?
C27 N1 C11 C10 47.1(6) . . . . ?
C27 N1 C11 C12 -133.6(5) . . . . ?
C27 N1 C14 C15 -142.1(4) . . . . ?
C27 N1 C14 C19 38.1(6) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C27 C32 C31 3.8(7) . . . . ?
C28 C29 C30 C31 4.5(6) . . . . ?
C28 C29 C30 C40 -172.7(4) . . . . ?
C29 C30 C31 C32 -4.5(7) . . . . ?
C29 C30 C40 C34 42.7(6) . . . . ?
C29 C30 C40 C39 -140.6(5) . . . . ?
C30 C31 C32 C27 0.4(7) . . . . ?
C31 C30 C40 C34 -134.4(5) . . . . ?
C31 C30 C40 C39 42.3(6) . . . . ?
C32 C27 C28 C29 -3.7(7) . . . . ?
C34 C35 C36 C37 -172.8(4) . . . . ?
C34 C35 C36 C38 1.8(7) . . . . ?
C35 C34 C40 C30 171.7(4) . . . . ?
C35 C34 C40 C39 -5.2(7) . . . . ?
C35 C36 C37 O3 7.8(7) . . . . ?
C35 C36 C37 O4 -172.0(4) . . . . ?
C35 C36 C38 C39 -2.5(7) . . . . ?
C36 C38 C39 C40 -0.7(8) . . . . ?
C37 C36 C38 C39 172.1(4) . . . . ?
C38 C36 C37 O3 -166.8(5) . . . . ?
C38 C36 C37 O4 13.4(7) . . . . ?
C38 C39 C40 C30 -172.3(5) . . . . ?
C38 C39 C40 C34 4.5(7) . . . . ?
C40 C30 C31 C32 172.7(4) . . . . ?
C40 C34 C35 C36 2.1(7) . . . . ?
C41A O8 C41B N1B 8.9(12) . . . . ?
C41A O8 C41B C42B 159(3) . . . . ?
C41B O8 C41A N2A -6.9(15) . . . . ?
C41B O8 C41A C42A -167(2) . . . . ?
C43A N2A C41A O8 24(2) . . . . ?
C43A N2A C41A C42A -176.5(16) . . . . ?
C43B N1B C41B O8 -29(2) . . . . ?
C43B N1B C41B C42B 174(2) . . . . ?
C44A N2A C41A O8 -170.7(11) . . . . ?
C44A N2A C41A C42A -11.2(17) . . . . ?
C44B N1B C41B O8 -170.8(18) . . . . ?
C44B N1B C41B C42B 32(2) . . . . ?

_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 0.000 -0.796 0.500 484.0 0.0 ?


_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 1.076
_oxdiff_exptl_absorpt_empirical_full_min 0.909
