# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hasj160602a
_database_code_depnum_ccdc_archive 'CCDC 2056448'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 Mg N2 O2'
_chemical_formula_sum            'C38 H50 Mg N2 O2'
_chemical_formula_weight         591.11
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H50MgN2O2
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'
Mg Mg 0.1719 0.1771 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.05338(11)
_cell_length_b                   18.29549(18)
_cell_length_c                   19.0563(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.7365(10)
_cell_angle_gamma                90
_cell_volume                     3443.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24370
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      73.7050
_cell_measurement_theta_min      3.3490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 5 -3 0.0651
5 -5 5 0.0857
-5 -1 10 0.0693
-2 -2 12 0.0473
-5 -2 -6 0.0626
-2 -2 -11 0.0286
1 2 11 0.0360
4 3 7 0.0521
0 0 -12 0.0047
-1 1 -12 0.0086
-6 -3 4 0.0879
0 0 12 0.0399
2 -1 11 0.0493
4 3 -11 0.0362
-3 3 11 0.0599
6 -2 -2 0.0789
4 -3 -11 0.0522
-1 -2 -11 0.0253
1 -3 11 0.0581
-4 -8 6 0.1046
-3 -5 11 0.0734
-2 0 12 0.0502
-6 1 -3 0.0782
-5 -8 3 0.0999
-5 8 0 0.1073
5 -5 -8 0.0705
6 -6 -1 0.0903

_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9930 5.0030 -3.0023 -0.1371 -0.5516 -0.8386
4.9861 -4.9907 5.0072 -0.3734 0.4840 -0.8350
-4.9947 -0.9928 10.0072 -0.5582 0.4643 0.7250
-2.0015 -1.9879 12.0100 -0.7737 0.5697 0.2525
-4.9901 -2.0121 -6.0058 0.6834 0.0162 0.7449
-1.9939 -2.0154 -11.0091 0.9629 -0.1840 0.2999
0.9958 2.0145 11.0088 -0.9303 0.1961 -0.1481
3.9922 3.0127 7.0061 -0.7598 -0.0474 -0.5820
0.0040 -0.0143 -12.0100 0.9061 -0.3932 0.0247
-0.9936 0.9850 -12.0106 0.9052 -0.4573 0.1897
-5.9921 -3.0013 4.0025 -0.0054 0.4321 0.8628
-0.0040 0.0143 12.0100 -0.9061 0.3932 -0.0247
1.9921 -0.9853 11.0101 -0.8624 0.4124 -0.3394
3.9981 2.9912 -11.0089 0.5993 -0.6373 -0.5449
-2.9963 3.0111 11.0073 -0.8330 0.1684 0.4721
5.9884 -1.9974 -1.9993 0.0219 0.0141 -0.9328
3.9944 -3.0102 -11.0070 0.8004 -0.1805 -0.6239
-0.9958 -2.0145 -11.0088 0.9303 -0.1961 0.1481
0.9927 -2.9867 11.0104 -0.7627 0.5768 -0.2139
-3.9996 -7.9983 6.0064 -0.0543 0.8541 0.4894
-3.0012 -4.9907 11.0099 -0.5650 0.7774 0.3668
-2.0003 0.0125 12.0094 -0.8407 0.4174 0.2788
-5.9874 0.9912 -3.0046 0.3891 -0.1018 0.9299
-4.9967 -8.0028 3.0036 0.2049 0.7679 0.6473
-4.9859 7.9974 -0.0040 -0.1046 -0.5486 0.8641
4.9904 -5.0062 -8.0036 0.6082 0.0580 -0.8082
5.9856 -5.9972 -0.9971 0.0805 0.3514 -0.9875

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38522
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.675
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -10.00   1.00    4.00    --  -41.69 -77.00 -30.00  106
  2  ω    -73.00  32.00   1.00    4.00    --  -41.69  77.00-120.00  105
  3  ω   -114.00 -19.00   1.00    4.00    --  -41.69 -38.00 -30.00   95
  4  ω    -68.00  28.00   1.00    4.00    --  -41.69  57.00  90.00   96
  5  ω     67.00 118.00   1.00    4.00    --   41.69 166.00-102.00   51
  6  ω     66.00 160.00   1.00   16.00    --  106.00 166.00-102.00   94
  7  ω     31.00 130.00   1.00   16.00    --  106.00 -30.00-120.00   99
  8  ω     31.00 130.00   1.00   16.00    --  106.00 -30.00 -30.00   99
  9  ω     82.00 178.00   1.00   16.00    --  106.00  30.00  90.00   96
 10  ω     82.00 177.00   1.00   16.00    --  106.00  45.00-150.00   95
 11  ω     25.00 109.00   1.00   16.00    --  106.00 -94.00 -60.00   84
 12  ω     25.00 109.00   1.00   16.00    --  106.00 -94.00   0.00   84
 13  ω     94.00 178.00   1.00   16.00    --  106.00 125.00  30.00   84
 14  ω     25.00 109.00   1.00   16.00    --  106.00 -94.00-150.00   84
 15  ω     36.00 134.00   1.00   16.00    --  106.00 -61.00   0.00   98
 16  ω   -112.00 -15.00   1.00    4.00    --  -41.69 -57.00 120.00   97
 17  ω   -116.00 -10.00   1.00    4.00    --  -41.69 -77.00  60.00  106
 18  ω   -119.00 -44.00   1.00    4.00    --  -41.69-166.00-124.00   75
 19  ω   -112.00 -15.00   1.00    4.00    --  -41.69 -57.00-150.00   97
 20  ω     82.00 177.00   1.00   16.00    --  106.00  45.00   0.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326866000
_diffrn_orient_matrix_UB_12      -0.0334994000
_diffrn_orient_matrix_UB_13      -0.0754139000
_diffrn_orient_matrix_UB_21      -0.0120634000
_diffrn_orient_matrix_UB_22      -0.0761004000
_diffrn_orient_matrix_UB_23      0.0328295000
_diffrn_orient_matrix_UB_31      -0.1520548000
_diffrn_orient_matrix_UB_32      0.0132558000
_diffrn_orient_matrix_UB_33      -0.0021254000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                12960
_reflns_number_total             13501
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 5897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     1712
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      0.937
_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)+(0.0457P)²+0.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 O1-C34A \\sim O1-C34 \\sim O1-C31
 with sigma of 0.02
 C34-C33A \\sim C34A-C33 \\sim C32-C31 \\sim C32A-C31
 with sigma of 0.02
 C71-C70 \\sim C71A-C70A
 with sigma of 0.02
 C71A-C72A \\sim C72-C71 \\sim C70-C69 \\sim C70A-C69A
 with sigma of 0.02
 O3-C72 \\sim O3-C72A \\sim O3-C69 \\sim O3-C69A
 with sigma of 0.02
 C27A-C26 \\sim C27-C26
 with sigma of 0.02
 Mg2-O4A \\sim Mg2-O4
 with sigma of 0.02
 O4-C76A \\sim O4A-C76 \\sim O4A-C73A \\sim O4-C73
 with sigma of 0.02
 N4-C58 \\sim N4A-C58A
 with sigma of 0.02
 N4A-C64 \\sim N4-C64
 with sigma of 0.02
 Mg2-N4A \\sim Mg2-N4
 with sigma of 0.02
 C49A-C48 \\sim C49-C48
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C50A-C49A \\sim C50-C49
 with sigma of 0.02
 C58-C49 \\sim C58A-C49A
 with sigma of 0.02
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 C55A-C50A \\sim C55-C50
 with sigma of 0.02
 C52A-C51A \\sim C52-C51
 with sigma of 0.02
 C53A-C52A \\sim C53-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C31 \\sim C32A \\sim C33A \\sim C34 \\sim C32 \\sim C33 \\sim C34A:
within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06 within 2A
O3 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C69A \\sim C70A \\sim C71A
\\sim C72A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
C26 \\sim C27 \\sim C28 \\sim C30 \\sim C27A \\sim C28A \\sim C29A \\sim C30A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O4 \\sim C73 \\sim C74 \\sim C75 \\sim C76A \\sim O4A \\sim C73A \\sim C74A
\\sim C75A \\sim C76: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C64 \\sim N4A \\sim N4 \\sim C58A \\sim C58 \\sim C57A \\sim C57 \\sim C56A
\\sim C56 \\sim C55A \\sim C55 \\sim C54A \\sim C54 \\sim C53A \\sim C53 \\sim
C52A \\sim C52 \\sim C51A \\sim C51 \\sim C50A \\sim C50 \\sim C49A \\sim C49:
within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 C49, C50, C51, C52, C53, C54, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C37, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H31c)=Sof(H31d)=Sof(C32)=Sof(H32c)=Sof(H32d)=Sof(C33)=Sof(H33c)=Sof(H33d)=
 Sof(C34A)=Sof(H34c)=Sof(H34d)=1-FVAR(1)
 Sof(H31a)=Sof(H31b)=Sof(C32A)=Sof(H32a)=Sof(H32b)=Sof(C33A)=Sof(H33a)=
 Sof(H33b)=Sof(C34)=Sof(H34a)=Sof(H34b)=FVAR(1)
 Sof(C69A)=Sof(H69c)=Sof(H69d)=Sof(C70A)=Sof(H70c)=Sof(H70d)=Sof(C71A)=
 Sof(H71c)=Sof(H71d)=Sof(C72A)=Sof(H72c)=Sof(H72d)=1-FVAR(2)
 Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(C70)=Sof(H70a)=Sof(H70b)=Sof(C71)=Sof(H71a)=
 Sof(H71b)=Sof(C72)=Sof(H72a)=Sof(H72b)=FVAR(2)
 Sof(H26c)=Sof(H26d)=Sof(C27A)=Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=
 Sof(C29A)=Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30A)=Sof(H30d)=Sof(H30e)=
 Sof(H30f)=1-FVAR(3)
 Sof(H26a)=Sof(H26b)=Sof(C27)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=
 Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30)=Sof(H30a)=Sof(H30b)=Sof(H30c)=FVAR(3)
 Sof(O4A)=Sof(C73A)=Sof(H73c)=Sof(H73d)=Sof(C74A)=Sof(H74c)=Sof(H74d)=
 Sof(C75A)=Sof(H75c)=Sof(H75d)=Sof(C76)=Sof(H76c)=Sof(H76d)=1-FVAR(4)
 Sof(O4)=Sof(C73)=Sof(H73a)=Sof(H73b)=Sof(C74)=Sof(H74a)=Sof(H74b)=Sof(C75)=
 Sof(H75a)=Sof(H75b)=Sof(C76A)=Sof(H76a)=Sof(H76b)=FVAR(4)
 Sof(H64c)=Sof(H64d)=Sof(C58A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=Sof(H56A)=
 Sof(C55A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=Sof(H52A)=
 Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(C49A)=Sof(N4A)=1-FVAR(5)
 Sof(N4)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H64a)=Sof(H64b)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C26(H26a,H26b), C26(H26c,H26d), C31(H31a,H31b), C31(H31c,
 H31d), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b),
 C32A(H32a,H32b), C33A(H33a,H33b), C34(H34a,H34b), C32(H32c,H32d), C33(H33c,
 H33d), C34A(H34c,H34d), C59(H59a,H59b), C64(H64c,H64d), C64(H64a,H64b),
 C69(H69a,H69b), C70(H70a,H70b), C71(H71a,H71b), C72(H72a,H72b), C73(H73a,H73b),
  C74(H74a,H74b), C75(H75a,H75b), C76A(H76a,H76b), C69A(H69c,H69d), C70A(H70c,
 H70d), C71A(H71c,H71d), C72A(H72c,H72d), C73A(H73c,H73d), C74A(H74c,H74d),
 C75A(H75c,H75d), C76(H76c,H76d)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
 C57A(H57A), C56A(H56A), C54A(H54A), C53A(H53A), C52A(H52A), C51A(H51A)
6.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C28(H28a,H28b,
 H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C28A(H28d,H28e,H28f),
 C29A(H29d,H29e,H29f), C30A(H30d,H30e,H30f), C61(H61a,H61b,H61c), C62(H62a,H62b,
 H62c), C63(H63a,H63b,H63c), C66(H66a,H66b,H66c), C67(H67a,H67b,H67c), C68(H68a,
 H68b,H68c)
;
_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
Mg1 Mg 0.30268(6) 0.48230(4) -0.00400(3) 0.02262(13) Uani 1 1 d . . . . .
O1 O 0.20363(16) 0.41771(8) -0.08322(8) 0.0322(3) Uani 1 1 d D U . . .
O2 O 0.49436(15) 0.45540(9) -0.01089(9) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.25307(18) 0.58332(9) -0.03769(9) 0.0259(3) Uani 1 1 d . . . . .
N2 N 0.28885(16) 0.45613(9) 0.09574(9) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.1434(2) 0.60406(11) -0.00937(11) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.0185(2) 0.63080(13) -0.05088(13) 0.0345(5) Uani 1 1 d . . . . .
H2 H 0.013739 0.640184 -0.100318 0.041 Uiso 1 1 calc R U . . .
C3 C -0.0932(2) 0.64308(13) -0.02149(14) 0.0391(6) Uani 1 1 d . . . . .
H3 H -0.173468 0.660871 -0.050856 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0921(2) 0.62995(12) 0.05156(14) 0.0331(5) Uani 1 1 d . . . . .
C5 C -0.2074(2) 0.64055(14) 0.08336(18) 0.0450(7) Uani 1 1 d . . . . .
H5 H -0.289424 0.657159 0.054685 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2033(2) 0.62742(14) 0.15436(18) 0.0460(7) Uani 1 1 d . . . . .
H6 H -0.282332 0.633781 0.174351 0.055 Uiso 1 1 calc R U . . .
C7 C -0.0822(2) 0.60455(13) 0.19749(15) 0.0387(5) Uani 1 1 d . . . . .
H7 H -0.079393 0.595324 0.246807 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0325(2) 0.59537(11) 0.16901(12) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.114389 0.581379 0.199531 0.035 Uiso 1 1 calc R U . . .
C9 C 0.03216(19) 0.60624(11) 0.09501(12) 0.0249(4) Uani 1 1 d . . . . .
C10 C 0.14913(18) 0.59570(10) 0.06470(10) 0.0211(4) Uani 1 1 d . . . . .
C11 C 0.28099(18) 0.58580(10) 0.11571(10) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.33693(18) 0.51669(11) 0.13576(10) 0.0209(4) Uani 1 1 d . . . . .
C13 C 0.4491(2) 0.51480(12) 0.19466(12) 0.0297(4) Uani 1 1 d . . . . .
H13 H 0.483106 0.468757 0.212853 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5086(2) 0.57698(13) 0.22539(12) 0.0329(5) Uani 1 1 d . . . . .
H14 H 0.584172 0.572979 0.263409 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4608(2) 0.64681(12) 0.20219(11) 0.0265(4) Uani 1 1 d . . . . .
C16 C 0.5272(2) 0.71178(14) 0.22996(12) 0.0341(5) Uani 1 1 d . . . . .
H16 H 0.606803 0.708492 0.265580 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4796(2) 0.77849(13) 0.20681(14) 0.0366(5) Uani 1 1 d . . . . .
H17 H 0.527561 0.821515 0.224182 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3573(2) 0.78316(12) 0.15637(14) 0.0357(5) Uani 1 1 d . . . . .
H18 H 0.320077 0.829775 0.142226 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2921(2) 0.72149(11) 0.12774(12) 0.0271(4) Uani 1 1 d . . . . .
H19 H 0.210505 0.726180 0.093678 0.033 Uiso 1 1 calc R U . . .
C20 C 0.34306(19) 0.65050(11) 0.14761(10) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.2733(2) 0.61126(13) -0.10660(11) 0.0329(5) Uani 1 1 d . . . . .
H21A H 0.183540 0.620444 -0.136742 0.039 Uiso 1 1 calc R U . . .
H21B H 0.318442 0.572904 -0.130388 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3578(2) 0.68193(11) -0.10340(11) 0.0267(4) Uani 1 1 d . . . . .
C23 C 0.4882(2) 0.67391(13) -0.04897(14) 0.0365(5) Uani 1 1 d . . . . .
H23A H 0.466673 0.666099 -0.001455 0.055 Uiso 1 1 calc R U . . .
H23B H 0.542543 0.718439 -0.048597 0.055 Uiso 1 1 calc R U . . .
H23C H 0.539603 0.632016 -0.061762 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3923(3) 0.69496(14) -0.17741(13) 0.0406(5) Uani 1 1 d . . . . .
H24A H 0.452893 0.656205 -0.188029 0.061 Uiso 1 1 calc R U . . .
H24B H 0.437214 0.742437 -0.178065 0.061 Uiso 1 1 calc R U . . .
H24C H 0.308930 0.694573 -0.213467 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2779(3) 0.74642(13) -0.08326(15) 0.0426(6) Uani 1 1 d . . . . .
H25A H 0.195781 0.752989 -0.119516 0.064 Uiso 1 1 calc R U . . .
H25B H 0.333424 0.790707 -0.080469 0.064 Uiso 1 1 calc R U . . .
H25C H 0.252717 0.737224 -0.036768 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3115(2) 0.38322(11) 0.12580(11) 0.0254(4) Uani 1 1 d D U . . .
H26A H 0.397564 0.383364 0.160884 0.031 Uiso 0.65(3) 1 calc R U P A 1
H26B H 0.322489 0.349026 0.087021 0.031 Uiso 0.65(3) 1 calc R U P A 1
H26C H 0.381028 0.385706 0.169975 0.031 Uiso 0.35(3) 1 calc R U P A 2
H26D H 0.346821 0.351457 0.091406 0.031 Uiso 0.35(3) 1 calc R U P A 2
C31 C 0.0834(3) 0.44590(14) -0.13077(15) 0.0466(6) Uani 1 1 d D U . . .
H31A H 0.107349 0.469819 -0.173328 0.056 Uiso 0.568(18) 1 calc R U P B 1
H31B H 0.033626 0.481052 -0.105749 0.056 Uiso 0.568(18) 1 calc R U P B 1
H31C H 0.108429 0.487568 -0.158802 0.056 Uiso 0.432(18) 1 calc R U P B 2
H31D H 0.016490 0.463221 -0.102413 0.056 Uiso 0.432(18) 1 calc R U P B 2
C35 C 0.5456(3) 0.4509(2) -0.07749(17) 0.0611(9) Uani 1 1 d . . . . .
H35A H 0.494071 0.483770 -0.114029 0.073 Uiso 1 1 calc R U . . .
H35B H 0.538896 0.400306 -0.096199 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6916(3) 0.47462(16) -0.05823(17) 0.0484(6) Uani 1 1 d . . . . .
H36A H 0.700176 0.528312 -0.062056 0.058 Uiso 1 1 calc R U . . .
H36B H 0.747420 0.450684 -0.089246 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7320(3) 0.44931(15) 0.01878(19) 0.0538(8) Uani 1 1 d . . . . .
H37A H 0.809974 0.477711 0.044413 0.065 Uiso 1 1 calc R U . . .
H37B H 0.755445 0.396692 0.021288 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6053(2) 0.46392(14) 0.04941(15) 0.0410(6) Uani 1 1 d . . . . .
H38A H 0.597286 0.428421 0.087610 0.049 Uiso 1 1 calc R U . . .
H38B H 0.606719 0.513987 0.069237 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1977(11) 0.3537(8) 0.1632(7) 0.031(2) Uani 0.65(3) 1 d D U P A 1
C28 C 0.2391(18) 0.2765(5) 0.1902(10) 0.038(2) Uani 0.65(3) 1 d . U P A 1
H28A H 0.321900 0.279124 0.226610 0.057 Uiso 0.65(3) 1 calc R U P A 1
H28B H 0.255634 0.246237 0.150270 0.057 Uiso 0.65(3) 1 calc R U P A 1
H28C H 0.166319 0.254711 0.211085 0.057 Uiso 0.65(3) 1 calc R U P A 1
C29 C 0.0673(8) 0.3509(5) 0.1083(8) 0.052(2) Uani 0.65(3) 1 d . . P A 1
H29A H -0.007052 0.334887 0.131372 0.078 Uiso 0.65(3) 1 calc R U P A 1
H29B H 0.077645 0.316426 0.070334 0.078 Uiso 0.65(3) 1 calc R U P A 1
H29C H 0.047024 0.399658 0.087698 0.078 Uiso 0.65(3) 1 calc R U P A 1
C30 C 0.1813(10) 0.4041(4) 0.2246(6) 0.0430(18) Uani 0.65(3) 1 d . U P A 1
H30A H 0.269363 0.411174 0.255923 0.064 Uiso 0.65(3) 1 calc R U P A 1
H30B H 0.117931 0.382180 0.251847 0.064 Uiso 0.65(3) 1 calc R U P A 1
H30C H 0.146034 0.451476 0.205474 0.064 Uiso 0.65(3) 1 calc R U P A 1
C32A C 0.0011(8) 0.3765(5) -0.1510(7) 0.053(2) Uani 0.568(18) 1 d D U P B 1
H32A H -0.052206 0.363601 -0.114058 0.063 Uiso 0.568(18) 1 calc R U P B 1
H32B H -0.061182 0.382398 -0.197446 0.063 Uiso 0.568(18) 1 calc R U P B 1
C33A C 0.1066(11) 0.3193(5) -0.1557(6) 0.056(2) Uani 0.568(18) 1 d D U P B 1
H33A H 0.140981 0.323364 -0.201009 0.067 Uiso 0.568(18) 1 calc R U P B 1
H33B H 0.070749 0.269452 -0.151567 0.067 Uiso 0.568(18) 1 calc R U P B 1
C34 C 0.2155(17) 0.3383(6) -0.0918(10) 0.050(5) Uani 0.568(18) 1 d D U P B 1
H34A H 0.199953 0.312192 -0.048588 0.061 Uiso 0.568(18) 1 calc R U P B 1
H34B H 0.306349 0.325235 -0.100946 0.061 Uiso 0.568(18) 1 calc R U P B 1
C27A C 0.182(2) 0.3491(14) 0.1432(13) 0.036(5) Uani 0.35(3) 1 d D U P A 2
C28A C 0.216(4) 0.2744(17) 0.178(2) 0.059(9) Uani 0.35(3) 1 d . U P A 2
H28D H 0.134445 0.252829 0.190094 0.089 Uiso 0.35(3) 1 calc R U P A 2
H28E H 0.284922 0.280313 0.221402 0.089 Uiso 0.35(3) 1 calc R U P A 2
H28F H 0.251593 0.242329 0.144477 0.089 Uiso 0.35(3) 1 calc R U P A 2
C29A C 0.0753(13) 0.3395(7) 0.0752(14) 0.048(4) Uani 0.35(3) 1 d . U P A 2
H29D H 0.111023 0.307694 0.041747 0.072 Uiso 0.35(3) 1 calc R U P A 2
H29E H 0.052415 0.387283 0.053045 0.072 Uiso 0.35(3) 1 calc R U P A 2
H29F H -0.006158 0.317297 0.087488 0.072 Uiso 0.35(3) 1 calc R U P A 2
C30A C 0.128(3) 0.3955(9) 0.1971(13) 0.063(5) Uani 0.35(3) 1 d . U P A 2
H30D H 0.086804 0.439833 0.173730 0.095 Uiso 0.35(3) 1 calc R U P A 2
H30E H 0.202642 0.409024 0.235835 0.095 Uiso 0.35(3) 1 calc R U P A 2
H30F H 0.060159 0.367739 0.216618 0.095 Uiso 0.35(3) 1 calc R U P A 2
C32 C 0.0235(13) 0.3859(5) -0.1798(6) 0.046(2) Uani 0.432(18) 1 d D U P B 2
H32C H 0.063420 0.383996 -0.223546 0.056 Uiso 0.432(18) 1 calc R U P B 2
H32D H -0.076134 0.390159 -0.193208 0.056 Uiso 0.432(18) 1 calc R U P B 2
C33 C 0.0650(14) 0.3216(6) -0.1322(8) 0.055(3) Uani 0.432(18) 1 d D U P B 2
H33C H 0.062206 0.275941 -0.160276 0.066 Uiso 0.432(18) 1 calc R U P B 2
H33D H 0.005358 0.316193 -0.096629 0.066 Uiso 0.432(18) 1 calc R U P B 2
C34A C 0.2075(18) 0.3396(9) -0.0964(13) 0.043(5) Uani 0.432(18) 1 d D U P B 2
H34C H 0.233296 0.312208 -0.051076 0.051 Uiso 0.432(18) 1 calc R U P B 2
H34D H 0.272470 0.327943 -0.127931 0.051 Uiso 0.432(18) 1 calc R U P B 2
Mg2 Mg 0.53281(7) 0.43608(4) 0.48215(4) 0.02741(15) Uani 1 1 d D . . . .
O3 O 0.38578(16) 0.50431(11) 0.43306(9) 0.0408(4) Uani 1 1 d D U . . .
N3 N 0.69119(16) 0.44832(9) 0.43465(8) 0.0227(3) Uani 1 1 d . . . . .
N4 N 0.5676(10) 0.4407(7) 0.5900(4) 0.0219(16) Uani 0.64(2) 1 d D U P C 1
C39 C 0.77971(19) 0.49769(10) 0.47370(10) 0.0221(4) Uani 1 1 d . . . . .
C40 C 0.8323(2) 0.56086(11) 0.44319(11) 0.0280(4) Uani 1 1 d . . . . .
H40 H 0.815400 0.566144 0.392714 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9055(2) 0.61354(12) 0.48408(12) 0.0315(4) Uani 1 1 d . . . . .
H41 H 0.939719 0.653853 0.461490 0.038 Uiso 1 1 calc R U . . .
C42 C 0.9313(2) 0.60912(11) 0.55935(12) 0.0269(4) Uani 1 1 d . . . . .
C43 C 0.9983(2) 0.66581(12) 0.60303(14) 0.0354(5) Uani 1 1 d . . . . .
H43 H 1.028269 0.707916 0.581289 0.042 Uiso 1 1 calc R U . . .
C44 C 1.0203(2) 0.66093(13) 0.67555(13) 0.0378(5) Uani 1 1 d . . . . .
H44 H 1.064521 0.699573 0.704055 0.045 Uiso 1 1 calc R U . . .
C45 C 0.9773(2) 0.59849(13) 0.70813(12) 0.0346(5) Uani 1 1 d . . . . .
H45 H 0.992069 0.595214 0.758740 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9142(2) 0.54226(12) 0.66731(11) 0.0282(4) Uani 1 1 d . . . . .
H46 H 0.888552 0.499891 0.690350 0.034 Uiso 1 1 calc R U . . .
C47 C 0.88617(19) 0.54569(11) 0.59139(11) 0.0231(4) Uani 1 1 d . . . . .
C48 C 0.81658(18) 0.48882(10) 0.54827(10) 0.0208(4) Uani 1 1 d D . . . .
C49 C 0.8015(12) 0.4184(7) 0.5859(10) 0.0192(16) Uani 0.64(2) 1 d D U P C 1
C50 C 0.9173(12) 0.3720(7) 0.5989(8) 0.0215(17) Uani 0.64(2) 1 d D U P C 1
C51 C 1.0328(11) 0.3848(6) 0.5682(5) 0.0244(16) Uani 0.64(2) 1 d D U P C 1
H51 H 1.035164 0.426241 0.538465 0.029 Uiso 0.64(2) 1 calc R U P C 1
C52 C 1.1421(8) 0.3379(5) 0.5808(5) 0.0300(14) Uani 0.64(2) 1 d D U P C 1
H52 H 1.217728 0.346908 0.558766 0.036 Uiso 0.64(2) 1 calc R U P C 1
C53 C 1.1433(9) 0.2759(4) 0.6266(4) 0.0303(16) Uani 0.64(2) 1 d D U P C 1
H53 H 1.218957 0.243931 0.634970 0.036 Uiso 0.64(2) 1 calc R U P C 1
C54 C 1.0350(11) 0.2635(4) 0.6579(4) 0.0283(17) Uani 0.64(2) 1 d D U P C 1
H54 H 1.036022 0.222940 0.689132 0.034 Uiso 0.64(2) 1 calc R U P C 1
C55 C 0.9205(10) 0.3098(5) 0.6449(5) 0.0239(15) Uani 0.64(2) 1 d D U P C 1
C56 C 0.8084(11) 0.2987(5) 0.6785(5) 0.0266(15) Uani 0.64(2) 1 d D U P C 1
H56 H 0.811093 0.259898 0.711863 0.032 Uiso 0.64(2) 1 calc R U P C 1
C57 C 0.6963(10) 0.3421(6) 0.6644(6) 0.0259(16) Uani 0.64(2) 1 d D U P C 1
H57 H 0.623055 0.332304 0.688160 0.031 Uiso 0.64(2) 1 calc R U P C 1
C58 C 0.6848(11) 0.4027(8) 0.6145(7) 0.0208(17) Uani 0.64(2) 1 d D U P C 1
C59 C 0.6869(2) 0.44053(11) 0.35852(10) 0.0254(4) Uani 1 1 d . . . . .
H59A H 0.721942 0.486065 0.340551 0.031 Uiso 1 1 calc R U . . .
H59B H 0.591225 0.435203 0.334508 0.031 Uiso 1 1 calc R U . . .
C60 C 0.7682(2) 0.37532(11) 0.33682(10) 0.0243(4) Uani 1 1 d . . . . .
C61 C 0.9173(2) 0.38246(14) 0.37118(13) 0.0340(5) Uani 1 1 d . . . . .
H61A H 0.952722 0.428881 0.356754 0.051 Uiso 1 1 calc R U . . .
H61B H 0.968354 0.341863 0.355578 0.051 Uiso 1 1 calc R U . . .
H61C H 0.926562 0.381211 0.423278 0.051 Uiso 1 1 calc R U . . .
C62 C 0.7540(2) 0.37564(13) 0.25570(12) 0.0343(5) Uani 1 1 d . . . . .
H62A H 0.658296 0.370450 0.233647 0.051 Uiso 1 1 calc R U . . .
H62B H 0.805625 0.334835 0.240930 0.051 Uiso 1 1 calc R U . . .
H62C H 0.788894 0.421831 0.240410 0.051 Uiso 1 1 calc R U . . .
C63 C 0.7111(2) 0.30443(12) 0.36112(13) 0.0326(5) Uani 1 1 d . . . . .
H63A H 0.719032 0.305043 0.413155 0.049 Uiso 1 1 calc R U . . .
H63B H 0.761998 0.262859 0.347262 0.049 Uiso 1 1 calc R U . . .
H63C H 0.615582 0.299842 0.338549 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4497(2) 0.44231(14) 0.62552(13) 0.0373(5) Uani 1 1 d D U . . .
H64C H 0.464542 0.395319 0.651565 0.045 Uiso 0.36(2) 1 calc R U P C 2
H64D H 0.360341 0.439754 0.593328 0.045 Uiso 0.36(2) 1 calc R U P C 2
H64A H 0.445547 0.395119 0.650445 0.045 Uiso 0.64(2) 1 calc R U P C 1
H64B H 0.366952 0.446014 0.588283 0.045 Uiso 0.64(2) 1 calc R U P C 1
C65 C 0.4470(3) 0.50471(15) 0.68007(14) 0.0408(6) Uani 1 1 d . . . . .
C66 C 0.4422(4) 0.57774(18) 0.64231(18) 0.0601(8) Uani 1 1 d . . . . .
H66A H 0.521211 0.582453 0.619310 0.090 Uiso 1 1 calc R U . . .
H66B H 0.442938 0.617237 0.677126 0.090 Uiso 1 1 calc R U . . .
H66C H 0.359301 0.580812 0.606055 0.090 Uiso 1 1 calc R U . . .
C67 C 0.3202(3) 0.49378(19) 0.71285(17) 0.0551(8) Uani 1 1 d . . . . .
H67A H 0.239494 0.495478 0.675039 0.083 Uiso 1 1 calc R U . . .
H67B H 0.315019 0.532652 0.747624 0.083 Uiso 1 1 calc R U . . .
H67C H 0.324977 0.446210 0.736843 0.083 Uiso 1 1 calc R U . . .
C68 C 0.5725(3) 0.50087(16) 0.73856(14) 0.0457(6) Uani 1 1 d . . . . .
H68A H 0.576186 0.453156 0.762209 0.068 Uiso 1 1 calc R U . . .
H68B H 0.568577 0.539605 0.773645 0.068 Uiso 1 1 calc R U . . .
H68C H 0.653493 0.507390 0.717502 0.068 Uiso 1 1 calc R U . . .
O4 O 0.420(3) 0.3452(10) 0.4546(12) 0.043(3) Uani 0.52(3) 1 d D U P C 1
C69 C 0.4150(4) 0.5590(2) 0.3865(3) 0.0452(11) Uani 0.727(8) 1 d D U P D 1
H69A H 0.436000 0.536758 0.342445 0.054 Uiso 0.727(8) 1 calc R U P D 1
H69B H 0.494395 0.587940 0.409644 0.054 Uiso 0.727(8) 1 calc R U P D 1
C70 C 0.2927(5) 0.6073(2) 0.3686(3) 0.0496(12) Uani 0.727(8) 1 d D U P D 1
H70A H 0.279893 0.624945 0.318647 0.059 Uiso 0.727(8) 1 calc R U P D 1
H70B H 0.299271 0.649857 0.401190 0.059 Uiso 0.727(8) 1 calc R U P D 1
C71 C 0.1788(6) 0.5559(3) 0.3794(4) 0.0453(12) Uani 0.727(8) 1 d D U P D 1
H71A H 0.100574 0.583524 0.390377 0.054 Uiso 0.727(8) 1 calc R U P D 1
H71B H 0.148358 0.525503 0.336416 0.054 Uiso 0.727(8) 1 calc R U P D 1
C72 C 0.2424(5) 0.5096(4) 0.4417(3) 0.0507(14) Uani 0.727(8) 1 d D U P D 1
H72A H 0.235108 0.533355 0.487543 0.061 Uiso 0.727(8) 1 calc R U P D 1
H72B H 0.199641 0.460769 0.439702 0.061 Uiso 0.727(8) 1 calc R U P D 1
C73 C 0.3355(14) 0.3274(9) 0.3857(8) 0.048(3) Uani 0.52(3) 1 d D U P C 1
H73A H 0.377272 0.344930 0.345670 0.058 Uiso 0.52(3) 1 calc R U P C 1
H73B H 0.244128 0.349122 0.381403 0.058 Uiso 0.52(3) 1 calc R U P C 1
C74 C 0.3292(18) 0.2469(10) 0.3869(9) 0.052(3) Uani 0.52(3) 1 d . U P C 1
H74A H 0.401569 0.225497 0.364481 0.062 Uiso 0.52(3) 1 calc R U P C 1
H74B H 0.240485 0.229436 0.360821 0.062 Uiso 0.52(3) 1 calc R U P C 1
C75 C 0.3487(18) 0.2264(7) 0.4641(7) 0.057(3) Uani 0.52(3) 1 d . U P C 1
H75A H 0.381538 0.175471 0.471815 0.069 Uiso 0.52(3) 1 calc R U P C 1
H75B H 0.263504 0.231796 0.482578 0.069 Uiso 0.52(3) 1 calc R U P C 1
C76A C 0.455(2) 0.2805(10) 0.4990(11) 0.048(4) Uani 0.52(3) 1 d D U P C 1
H76A H 0.446863 0.290004 0.549265 0.058 Uiso 0.52(3) 1 calc R U P C 1
H76B H 0.547235 0.263127 0.497427 0.058 Uiso 0.52(3) 1 calc R U P C 1
O4A O 0.433(3) 0.3381(10) 0.4651(12) 0.030(2) Uani 0.48(3) 1 d D U P C 2
C69A C 0.4329(12) 0.5806(7) 0.4270(9) 0.060(3) Uani 0.273(8) 1 d D U P D 2
H69C H 0.470601 0.587539 0.383004 0.071 Uiso 0.273(8) 1 calc R U P D 2
H69D H 0.501845 0.594565 0.468968 0.071 Uiso 0.273(8) 1 calc R U P D 2
C70A C 0.3027(14) 0.6236(8) 0.4240(9) 0.079(4) Uani 0.273(8) 1 d D U P D 2
H70C H 0.279951 0.628354 0.472136 0.095 Uiso 0.273(8) 1 calc R U P D 2
H70D H 0.310518 0.672972 0.403959 0.095 Uiso 0.273(8) 1 calc R U P D 2
C71A C 0.205(2) 0.5820(10) 0.3792(14) 0.072(5) Uani 0.273(8) 1 d D U P D 2
H71C H 0.213155 0.587794 0.328468 0.086 Uiso 0.273(8) 1 calc R U P D 2
H71D H 0.112661 0.595249 0.385050 0.086 Uiso 0.273(8) 1 calc R U P D 2
C72A C 0.2428(14) 0.5042(9) 0.4061(12) 0.073(4) Uani 0.273(8) 1 d D U P D 2
H72C H 0.192775 0.490763 0.444321 0.087 Uiso 0.273(8) 1 calc R U P D 2
H72D H 0.219914 0.468551 0.366553 0.087 Uiso 0.273(8) 1 calc R U P D 2
C73A C 0.3319(15) 0.3116(8) 0.4062(7) 0.042(3) Uani 0.48(3) 1 d D U P C 2
H73C H 0.338653 0.338150 0.361720 0.050 Uiso 0.48(3) 1 calc R U P C 2
H73D H 0.239808 0.318729 0.416418 0.050 Uiso 0.48(3) 1 calc R U P C 2
C74A C 0.3608(17) 0.2296(8) 0.3981(10) 0.043(3) Uani 0.48(3) 1 d . U P C 2
H74C H 0.278650 0.202932 0.374832 0.051 Uiso 0.48(3) 1 calc R U P C 2
H74D H 0.434100 0.221663 0.370758 0.051 Uiso 0.48(3) 1 calc R U P C 2
C75A C 0.4038(17) 0.2075(7) 0.4755(6) 0.052(3) Uani 0.48(3) 1 d . U P C 2
H75C H 0.463977 0.164205 0.479971 0.062 Uiso 0.48(3) 1 calc R U P C 2
H75D H 0.324155 0.196103 0.497252 0.062 Uiso 0.48(3) 1 calc R U P C 2
C76 C 0.479(2) 0.2746(8) 0.5108(12) 0.039(3) Uani 0.48(3) 1 d D U P C 2
H76C H 0.459164 0.281859 0.559182 0.047 Uiso 0.48(3) 1 calc R U P C 2
H76D H 0.578243 0.267971 0.514976 0.047 Uiso 0.48(3) 1 calc R U P C 2
C58A C 0.661(2) 0.4067(15) 0.6077(14) 0.025(3) Uani 0.36(2) 1 d D U P C 2
C57A C 0.6597(17) 0.3474(12) 0.6572(11) 0.026(2) Uani 0.36(2) 1 d D U P C 2
H57A H 0.580342 0.340863 0.676859 0.031 Uiso 0.36(2) 1 calc R U P C 2
C56A C 0.7629(17) 0.3006(9) 0.6776(9) 0.025(2) Uani 0.36(2) 1 d D U P C 2
H56A H 0.753758 0.262427 0.710085 0.030 Uiso 0.36(2) 1 calc R U P C 2
C55A C 0.8828(16) 0.3074(9) 0.6518(9) 0.021(2) Uani 0.36(2) 1 d D U P C 2
C54A C 0.9912(16) 0.2576(8) 0.6691(8) 0.028(2) Uani 0.36(2) 1 d D U P C 2
H54A H 0.982733 0.216974 0.698988 0.034 Uiso 0.36(2) 1 calc R U P C 2
C53A C 1.1057(17) 0.2672(7) 0.6440(8) 0.032(3) Uani 0.36(2) 1 d D U P C 2
H53A H 1.176776 0.232641 0.656597 0.039 Uiso 0.36(2) 1 calc R U P C 2
C52A C 1.1252(15) 0.3257(8) 0.5999(9) 0.033(3) Uani 0.36(2) 1 d D U P C 2
H52A H 1.207298 0.330871 0.582473 0.040 Uiso 0.36(2) 1 calc R U P C 2
C51A C 1.021(2) 0.3762(11) 0.5823(10) 0.030(3) Uani 0.36(2) 1 d D U P C 2
H51A H 1.034533 0.417301 0.553934 0.036 Uiso 0.36(2) 1 calc R U P C 2
C50A C 0.895(2) 0.3684(14) 0.6055(15) 0.023(3) Uani 0.36(2) 1 d D U P C 2
C49A C 0.785(2) 0.4193(14) 0.5860(19) 0.025(3) Uani 0.36(2) 1 d D U P C 2
N4A N 0.554(2) 0.4514(14) 0.5827(8) 0.030(3) Uani 0.36(2) 1 d D U P C 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
Mg1 O1 2.0266(15) . ?
Mg1 O2 2.0167(16) . ?
Mg1 N1 1.9893(18) . ?
Mg1 N2 1.9898(18) . ?
O1 C31 1.463(3) . ?
O1 C34 1.469(10) . ?
O1 C34A 1.453(15) . ?
O2 C35 1.458(3) . ?
O2 C38 1.453(3) . ?
N1 C1 1.369(3) . ?
N1 C21 1.458(3) . ?
N2 C12 1.380(2) . ?
N2 C26 1.453(2) . ?
C1 C2 1.439(3) . ?
C1 C10 1.410(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(4) . ?
C4 C5 1.418(4) . ?
C4 C9 1.432(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(3) . ?
C9 C10 1.417(3) . ?
C10 C11 1.502(2) . ?
C11 C12 1.407(3) . ?
C11 C20 1.421(3) . ?
C12 C13 1.436(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(3) . ?
C15 C16 1.416(3) . ?
C15 C20 1.425(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.422(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.542(3) . ?
C22 C23 1.520(3) . ?
C22 C24 1.533(3) . ?
C22 C25 1.517(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.553(8) . ?
C26 C27A 1.531(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32A 1.525(7) . ?
C31 C32 1.494(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.520(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.521(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C27 C28 1.54(2) . ?
C27 C29 1.518(11) . ?
C27 C30 1.522(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.504(11) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34 1.518(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C27A C28A 1.53(4) . ?
C27A C29A 1.53(2) . ?
C27A C30A 1.51(2) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.496(13) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34A 1.504(16) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
Mg2 O3 2.0256(18) . ?
Mg2 N3 1.9854(18) . ?
Mg2 N4 2.022(7) . ?
Mg2 O4 2.025(13) . ?
Mg2 O4A 2.051(12) . ?
Mg2 N4A 1.908(16) . ?
O3 C69 1.405(4) . ?
O3 C72 1.484(5) . ?
O3 C69A 1.485(12) . ?
O3 C72A 1.434(12) . ?
N3 C39 1.384(2) . ?
N3 C59 1.450(2) . ?
N4 C58 1.373(9) . ?
N4 C64 1.471(8) . ?
C39 C40 1.438(3) . ?
C39 C48 1.410(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.411(3) . ?
C42 C43 1.419(3) . ?
C42 C47 1.424(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.423(3) . ?
C47 C48 1.426(3) . ?
C48 C49 1.496(9) . ?
C48 C49A 1.522(17) . ?
C49 C50 1.425(10) . ?
C49 C58 1.412(10) . ?
C50 C51 1.414(12) . ?
C50 C55 1.432(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.428(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.354(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.413(10) . ?
C55 C56 1.411(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.451(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.546(3) . ?
C60 C61 1.525(3) . ?
C60 C62 1.526(3) . ?
C60 C63 1.525(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.548(3) . ?
C64 N4A 1.453(16) . ?
C65 C66 1.514(4) . ?
C65 C67 1.534(4) . ?
C65 C68 1.521(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O4 C73 1.462(13) . ?
O4 C76A 1.460(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.501(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.526(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.501(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.474(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.496(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76A 1.51(2) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
O4A C73A 1.451(13) . ?
O4A C76 1.474(14) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.519(16) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71A 1.40(2) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.536(18) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.540(19) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.512(19) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76 1.53(2) . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C58A C57A 1.44(3) . ?
C58A C49A 1.406(18) . ?
C58A N4A 1.366(17) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.345(14) . ?
C56A H56A 0.9500 . ?
C56A C55A 1.389(13) . ?
C55A C54A 1.412(17) . ?
C55A C50A 1.442(17) . ?
C54A H54A 0.9500 . ?
C54A C53A 1.339(13) . ?
C53A H53A 0.9500 . ?
C53A C52A 1.398(14) . ?
C52A H52A 0.9500 . ?
C52A C51A 1.389(17) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.43(2) . ?
C50A C49A 1.436(17) . ?

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
O2 Mg1 O1 98.74(7) . . ?
N1 Mg1 O1 104.03(7) . . ?
N1 Mg1 O2 113.01(8) . . ?
N1 Mg1 N2 118.29(7) . . ?
N2 Mg1 O1 117.33(7) . . ?
N2 Mg1 O2 103.95(7) . . ?
C31 O1 Mg1 119.37(13) . . ?
C31 O1 C34 110.7(6) . . ?
C34 O1 Mg1 128.4(6) . . ?
C34A O1 Mg1 132.6(8) . . ?
C34A O1 C31 106.6(7) . . ?
C35 O2 Mg1 124.56(17) . . ?
C38 O2 Mg1 121.62(14) . . ?
C38 O2 C35 110.53(19) . . ?
C1 N1 Mg1 107.60(13) . . ?
C1 N1 C21 121.06(18) . . ?
C21 N1 Mg1 123.20(15) . . ?
C12 N2 Mg1 104.77(12) . . ?
C12 N2 C26 120.40(16) . . ?
C26 N2 Mg1 124.32(13) . . ?
N1 C1 C2 124.19(19) . . ?
N1 C1 C10 118.60(17) . . ?
C10 C1 C2 117.1(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.46(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.8(2) . . ?
C3 C4 C9 117.9(2) . . ?
C5 C4 C9 119.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(2) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 117.15(19) . . ?
C10 C9 C4 120.5(2) . . ?
C10 C9 C8 122.39(18) . . ?
C1 C10 C9 120.72(17) . . ?
C1 C10 C11 121.85(17) . . ?
C9 C10 C11 116.89(17) . . ?
C12 C11 C10 122.96(16) . . ?
C12 C11 C20 120.72(16) . . ?
C20 C11 C10 116.16(16) . . ?
N2 C12 C11 119.34(16) . . ?
N2 C12 C13 123.77(17) . . ?
C11 C12 C13 116.73(17) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.20(19) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.69(18) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 122.37(19) . . ?
C14 C15 C20 117.45(18) . . ?
C16 C15 C20 120.2(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.03(19) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(2) . . ?
C20 C19 H19 119.2 . . ?
C11 C20 C15 120.80(18) . . ?
C11 C20 C19 122.64(17) . . ?
C19 C20 C15 116.57(18) . . ?
N1 C21 H21A 108.5 . . ?
N1 C21 H21B 108.5 . . ?
N1 C21 C22 115.26(17) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C23 C22 C21 110.17(18) . . ?
C23 C22 C24 109.18(19) . . ?
C24 C22 C21 108.15(18) . . ?
C25 C22 C21 110.39(19) . . ?
C25 C22 C23 109.4(2) . . ?
C25 C22 C24 109.47(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 108.5 . . ?
N2 C26 H26B 108.5 . . ?
N2 C26 H26C 109.1 . . ?
N2 C26 H26D 109.1 . . ?
N2 C26 C27 115.2(6) . . ?
N2 C26 C27A 112.5(10) . . ?
H26A C26 H26B 107.5 . . ?
H26C C26 H26D 107.8 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C27A C26 H26C 109.1 . . ?
C27A C26 H26D 109.1 . . ?
O1 C31 H31A 111.3 . . ?
O1 C31 H31B 111.3 . . ?
O1 C31 H31C 110.0 . . ?
O1 C31 H31D 110.0 . . ?
O1 C31 C32A 102.1(4) . . ?
O1 C31 C32 108.6(4) . . ?
H31A C31 H31B 109.2 . . ?
H31C C31 H31D 108.4 . . ?
C32A C31 H31A 111.3 . . ?
C32A C31 H31B 111.3 . . ?
C32 C31 H31C 110.0 . . ?
C32 C31 H31D 110.0 . . ?
O2 C35 H35A 110.8 . . ?
O2 C35 H35B 110.8 . . ?
O2 C35 C36 104.9(2) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C35 C36 C37 102.7(2) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C36 C37 C38 103.0(2) . . ?
H37A C37 H37B 109.1 . . ?
C38 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
O2 C38 C37 104.6(2) . . ?
O2 C38 H38A 110.8 . . ?
O2 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C28 C27 C26 107.3(10) . . ?
C29 C27 C26 108.1(7) . . ?
C29 C27 C28 110.2(10) . . ?
C29 C27 C30 110.3(9) . . ?
C30 C27 C26 109.7(8) . . ?
C30 C27 C28 111.2(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32A H32A 111.0 . . ?
C31 C32A H32B 111.0 . . ?
H32A C32A H32B 109.0 . . ?
C33A C32A C31 103.8(7) . . ?
C33A C32A H32A 111.0 . . ?
C33A C32A H32B 111.0 . . ?
C32A C33A H33A 111.4 . . ?
C32A C33A H33B 111.4 . . ?
C32A C33A C34 101.8(9) . . ?
H33A C33A H33B 109.3 . . ?
C34 C33A H33A 111.4 . . ?
C34 C33A H33B 111.4 . . ?
O1 C34 C33A 104.7(10) . . ?
O1 C34 H34A 110.8 . . ?
O1 C34 H34B 110.8 . . ?
C33A C34 H34A 110.8 . . ?
C33A C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C26 C27A C29A 110.8(12) . . ?
C28A C27A C26 109(2) . . ?
C28A C27A C29A 109(2) . . ?
C30A C27A C26 110.2(16) . . ?
C30A C27A C28A 106.7(18) . . ?
C30A C27A C29A 110.7(16) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31 C32 H32C 111.9 . . ?
C31 C32 H32D 111.9 . . ?
C31 C32 C33 99.4(8) . . ?
H32C C32 H32D 109.6 . . ?
C33 C32 H32C 111.9 . . ?
C33 C32 H32D 111.9 . . ?
C32 C33 H33C 111.0 . . ?
C32 C33 H33D 111.0 . . ?
C32 C33 C34A 103.8(12) . . ?
H33C C33 H33D 109.0 . . ?
C34A C33 H33C 111.0 . . ?
C34A C33 H33D 111.0 . . ?
O1 C34A C33 103.9(11) . . ?
O1 C34A H34C 111.0 . . ?
O1 C34A H34D 111.0 . . ?
C33 C34A H34C 111.0 . . ?
C33 C34A H34D 111.0 . . ?
H34C C34A H34D 109.0 . . ?
O3 Mg2 O4A 99.9(7) . . ?
N3 Mg2 O3 107.35(7) . . ?
N3 Mg2 N4 117.2(3) . . ?
N3 Mg2 O4 115.6(9) . . ?
N3 Mg2 O4A 115.9(10) . . ?
N4 Mg2 O3 114.6(3) . . ?
N4 Mg2 O4 106.3(8) . . ?
O4 Mg2 O3 93.5(7) . . ?
N4A Mg2 O3 108.0(7) . . ?
N4A Mg2 N3 119.5(6) . . ?
N4A Mg2 O4A 104.3(10) . . ?
C69 O3 Mg2 120.68(19) . . ?
C69 O3 C72 110.2(3) . . ?
C72 O3 Mg2 129.0(2) . . ?
C69A O3 Mg2 113.5(5) . . ?
C72A O3 Mg2 139.6(7) . . ?
C72A O3 C69A 106.7(9) . . ?
C39 N3 Mg2 108.57(12) . . ?
C39 N3 C59 119.88(17) . . ?
C59 N3 Mg2 124.62(13) . . ?
C58 N4 Mg2 107.4(7) . . ?
C58 N4 C64 124.6(8) . . ?
C64 N4 Mg2 117.8(6) . . ?
N3 C39 C40 123.73(17) . . ?
N3 C39 C48 119.27(17) . . ?
C48 C39 C40 116.92(17) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.44(19) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(2) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 122.1(2) . . ?
C41 C42 C47 117.99(18) . . ?
C43 C42 C47 119.9(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(2) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(2) . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C48 120.58(18) . . ?
C46 C47 C42 116.95(18) . . ?
C46 C47 C48 122.47(18) . . ?
C39 C48 C47 120.37(17) . . ?
C39 C48 C49 123.5(8) . . ?
C39 C48 C49A 122.2(15) . . ?
C47 C48 C49 115.7(8) . . ?
C47 C48 C49A 117.4(15) . . ?
C50 C49 C48 116.4(8) . . ?
C58 C49 C48 121.8(10) . . ?
C58 C49 C50 121.4(9) . . ?
C49 C50 C55 120.3(8) . . ?
C51 C50 C49 122.5(9) . . ?
C51 C50 C55 117.2(8) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(7) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.1(6) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.1(6) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.1(6) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 120.6(7) . . ?
C56 C55 C50 117.5(7) . . ?
C56 C55 C54 121.8(7) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.9(8) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C58 122.3(9) . . ?
C58 C57 H57 118.8 . . ?
N4 C58 C49 119.2(11) . . ?
N4 C58 C57 124.6(10) . . ?
C49 C58 C57 116.0(8) . . ?
N3 C59 H59A 108.5 . . ?
N3 C59 H59B 108.5 . . ?
N3 C59 C60 115.13(15) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C61 C60 C59 110.21(17) . . ?
C61 C60 C62 109.50(18) . . ?
C62 C60 C59 108.28(16) . . ?
C63 C60 C59 109.12(17) . . ?
C63 C60 C61 109.76(18) . . ?
C63 C60 C62 109.96(18) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 H64A 108.3 . . ?
N4 C64 H64B 108.3 . . ?
N4 C64 C65 116.1(5) . . ?
H64C C64 H64D 107.7 . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 H64C 108.9 . . ?
C65 C64 H64D 108.9 . . ?
C65 C64 H64A 108.3 . . ?
C65 C64 H64B 108.3 . . ?
N4A C64 H64C 108.9 . . ?
N4A C64 H64D 108.9 . . ?
N4A C64 C65 113.4(9) . . ?
C66 C65 C64 109.6(2) . . ?
C66 C65 C67 110.7(3) . . ?
C66 C65 C68 109.7(2) . . ?
C67 C65 C64 107.3(2) . . ?
C68 C65 C64 110.0(2) . . ?
C68 C65 C67 109.5(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C73 O4 Mg2 128.3(12) . . ?
C76A O4 Mg2 117.0(11) . . ?
C76A O4 C73 112.1(13) . . ?
O3 C69 H69A 110.2 . . ?
O3 C69 H69B 110.2 . . ?
O3 C69 C70 107.7(3) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.2 . . ?
C70 C69 H69B 110.2 . . ?
C69 C70 H70A 111.4 . . ?
C69 C70 H70B 111.4 . . ?
C69 C70 C71 102.1(4) . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 H70A 111.4 . . ?
C71 C70 H70B 111.4 . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C72 C71 C70 103.6(5) . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
O3 C72 C71 103.2(4) . . ?
O3 C72 H72A 111.1 . . ?
O3 C72 H72B 111.1 . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
H72A C72 H72B 109.1 . . ?
O4 C73 H73A 111.1 . . ?
O4 C73 H73B 111.1 . . ?
O4 C73 C74 103.2(12) . . ?
H73A C73 H73B 109.1 . . ?
C74 C73 H73A 111.1 . . ?
C74 C73 H73B 111.1 . . ?
C73 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
C73 C74 C75 105.5(12) . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.6 . . ?
C75 C74 H74B 110.6 . . ?
C74 C75 H75A 111.2 . . ?
C74 C75 H75B 111.2 . . ?
C74 C75 C76A 102.8(11) . . ?
H75A C75 H75B 109.1 . . ?
C76A C75 H75A 111.2 . . ?
C76A C75 H75B 111.2 . . ?
O4 C76A C75 101.7(12) . . ?
O4 C76A H76A 111.4 . . ?
O4 C76A H76B 111.4 . . ?
C75 C76A H76A 111.4 . . ?
C75 C76A H76B 111.4 . . ?
H76A C76A H76B 109.3 . . ?
C73A O4A Mg2 131.8(12) . . ?
C73A O4A C76 107.0(12) . . ?
C76 O4A Mg2 120.3(11) . . ?
O3 C69A H69C 111.4 . . ?
O3 C69A H69D 111.4 . . ?
O3 C69A C70A 101.8(9) . . ?
H69C C69A H69D 109.3 . . ?
C70A C69A H69C 111.4 . . ?
C70A C69A H69D 111.4 . . ?
C69A C70A H70C 111.0 . . ?
C69A C70A H70D 111.0 . . ?
H70C C70A H70D 109.0 . . ?
C71A C70A C69A 104.0(15) . . ?
C71A C70A H70C 111.0 . . ?
C71A C70A H70D 111.0 . . ?
C70A C71A H71C 111.4 . . ?
C70A C71A H71D 111.4 . . ?
C70A C71A C72A 101.6(14) . . ?
H71C C71A H71D 109.3 . . ?
C72A C71A H71C 111.4 . . ?
C72A C71A H71D 111.4 . . ?
O3 C72A C71A 106.5(13) . . ?
O3 C72A H72C 110.4 . . ?
O3 C72A H72D 110.4 . . ?
C71A C72A H72C 110.4 . . ?
C71A C72A H72D 110.4 . . ?
H72C C72A H72D 108.6 . . ?
O4A C73A H73C 110.4 . . ?
O4A C73A H73D 110.4 . . ?
O4A C73A C74A 106.6(13) . . ?
H73C C73A H73D 108.6 . . ?
C74A C73A H73C 110.4 . . ?
C74A C73A H73D 110.4 . . ?
C73A C74A H74C 111.6 . . ?
C73A C74A H74D 111.6 . . ?
H74C C74A H74D 109.4 . . ?
C75A C74A C73A 100.9(12) . . ?
C75A C74A H74C 111.6 . . ?
C75A C74A H74D 111.6 . . ?
C74A C75A H75C 111.0 . . ?
C74A C75A H75D 111.0 . . ?
C74A C75A C76 104.0(11) . . ?
H75C C75A H75D 109.0 . . ?
C76 C75A H75C 111.0 . . ?
C76 C75A H75D 111.0 . . ?
O4A C76 C75A 107.3(14) . . ?
O4A C76 H76C 110.3 . . ?
O4A C76 H76D 110.3 . . ?
C75A C76 H76C 110.3 . . ?
C75A C76 H76D 110.3 . . ?
H76C C76 H76D 108.5 . . ?
C49A C58A C57A 115.8(17) . . ?
N4A C58A C57A 125.1(18) . . ?
N4A C58A C49A 119(2) . . ?
C58A C57A H57A 117.8 . . ?
C56A C57A C58A 124.5(17) . . ?
C56A C57A H57A 117.8 . . ?
C57A C56A H56A 119.5 . . ?
C57A C56A C55A 121.0(15) . . ?
C55A C56A H56A 119.5 . . ?
C56A C55A C54A 122.8(12) . . ?
C56A C55A C50A 117.7(13) . . ?
C54A C55A C50A 119.5(12) . . ?
C55A C54A H54A 119.7 . . ?
C53A C54A C55A 120.7(12) . . ?
C53A C54A H54A 119.7 . . ?
C54A C53A H53A 118.6 . . ?
C54A C53A C52A 122.7(12) . . ?
C52A C53A H53A 118.6 . . ?
C53A C52A H52A 120.9 . . ?
C51A C52A C53A 118.1(12) . . ?
C51A C52A H52A 120.9 . . ?
C52A C51A H51A 118.9 . . ?
C52A C51A C50A 122.2(15) . . ?
C50A C51A H51A 118.9 . . ?
C51A C50A C55A 116.7(15) . . ?
C51A C50A C49A 122.6(17) . . ?
C49A C50A C55A 120.7(16) . . ?
C58A C49A C48 123.2(18) . . ?
C58A C49A C50A 119.8(16) . . ?
C50A C49A C48 116.7(16) . . ?
C64 N4A Mg2 126.2(13) . . ?
C58A N4A Mg2 101.3(15) . . ?
C58A N4A C64 109.9(16) . . ?

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
Mg1 O1 C31 C32A -150.2(5) . . . . ?
Mg1 O1 C31 C32 -175.2(6) . . . . ?
Mg1 O1 C34 C33A 173.8(7) . . . . ?
Mg1 O1 C34A C33 146.8(9) . . . . ?
Mg1 O2 C35 C36 146.80(19) . . . . ?
Mg1 O2 C38 C37 -171.40(15) . . . . ?
Mg1 N1 C1 C2 -126.04(18) . . . . ?
Mg1 N1 C1 C10 50.7(2) . . . . ?
Mg1 N1 C21 C22 -124.58(18) . . . . ?
Mg1 N2 C12 C11 53.19(19) . . . . ?
Mg1 N2 C12 C13 -122.02(19) . . . . ?
Mg1 N2 C26 C27 -129.0(5) . . . . ?
Mg1 N2 C26 C27A -113.3(10) . . . . ?
O1 C31 C32A C33A -35.9(11) . . . . ?
O1 C31 C32 C33 30.1(14) . . . . ?
O2 C35 C36 C37 31.3(3) . . . . ?
N1 C1 C2 C3 172.5(2) . . . . ?
N1 C1 C10 C9 -170.79(17) . . . . ?
N1 C1 C10 C11 17.9(3) . . . . ?
N1 C21 C22 C23 49.8(3) . . . . ?
N1 C21 C22 C24 169.1(2) . . . . ?
N1 C21 C22 C25 -71.2(3) . . . . ?
N2 C12 C13 C14 168.7(2) . . . . ?
N2 C26 C27 C28 179.3(8) . . . . ?
N2 C26 C27 C29 60.4(10) . . . . ?
N2 C26 C27 C30 -59.9(9) . . . . ?
N2 C26 C27A C28A -177.2(17) . . . . ?
N2 C26 C27A C29A 62.6(17) . . . . ?
N2 C26 C27A C30A -60.2(15) . . . . ?
C1 N1 C21 C22 90.7(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C10 C11 C12 -91.8(2) . . . . ?
C1 C10 C11 C20 92.9(2) . . . . ?
C2 C1 C10 C9 6.2(3) . . . . ?
C2 C1 C10 C11 -165.14(18) . . . . ?
C2 C3 C4 C5 -178.5(2) . . . . ?
C2 C3 C4 C9 2.7(3) . . . . ?
C3 C4 C5 C6 -180.0(2) . . . . ?
C3 C4 C9 C8 178.16(19) . . . . ?
C3 C4 C9 C10 -0.7(3) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C4 C9 C10 C1 -3.8(3) . . . . ?
C4 C9 C10 C11 167.93(17) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C5 C4 C9 C10 -179.57(19) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 -2.1(3) . . . . ?
C7 C8 C9 C4 2.3(3) . . . . ?
C7 C8 C9 C10 -178.85(19) . . . . ?
C8 C9 C10 C1 177.34(18) . . . . ?
C8 C9 C10 C11 -10.9(3) . . . . ?
C9 C4 C5 C6 -1.2(3) . . . . ?
C9 C10 C11 C12 96.6(2) . . . . ?
C9 C10 C11 C20 -78.8(2) . . . . ?
C10 C1 C2 C3 -4.3(3) . . . . ?
C10 C11 C12 N2 15.9(3) . . . . ?
C10 C11 C12 C13 -168.53(19) . . . . ?
C10 C11 C20 C15 173.48(18) . . . . ?
C10 C11 C20 C19 -6.1(3) . . . . ?
C11 C12 C13 C14 -6.6(3) . . . . ?
C12 N2 C26 C27 91.6(6) . . . . ?
C12 N2 C26 C27A 107.3(10) . . . . ?
C12 C11 C20 C15 -2.0(3) . . . . ?
C12 C11 C20 C19 178.39(19) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -175.3(2) . . . . ?
C13 C14 C15 C20 3.2(3) . . . . ?
C14 C15 C16 C17 179.9(2) . . . . ?
C14 C15 C20 C11 -3.1(3) . . . . ?
C14 C15 C20 C19 176.6(2) . . . . ?
C15 C16 C17 C18 3.1(3) . . . . ?
C16 C15 C20 C11 175.53(19) . . . . ?
C16 C15 C20 C19 -4.8(3) . . . . ?
C16 C17 C18 C19 -4.1(4) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C11 -176.5(2) . . . . ?
C18 C19 C20 C15 3.9(3) . . . . ?
C20 C11 C12 N2 -168.92(18) . . . . ?
C20 C11 C12 C13 6.6(3) . . . . ?
C20 C15 C16 C17 1.4(3) . . . . ?
C21 N1 C1 C2 23.5(3) . . . . ?
C21 N1 C1 C10 -159.77(17) . . . . ?
C26 N2 C12 C11 -160.63(18) . . . . ?
C26 N2 C12 C13 24.2(3) . . . . ?
C31 O1 C34 C33A 8.1(16) . . . . ?
C31 O1 C34A C33 -19.0(18) . . . . ?
C31 C32A C33A C34 40.9(16) . . . . ?
C31 C32 C33 C34A -41.1(18) . . . . ?
C35 O2 C38 C37 -11.0(3) . . . . ?
C35 C36 C37 C38 -37.7(3) . . . . ?
C36 C37 C38 O2 30.2(3) . . . . ?
C38 O2 C35 C36 -12.9(3) . . . . ?
C32A C33A C34 O1 -30.1(17) . . . . ?
C34 O1 C31 C32A 17.0(11) . . . . ?
C32 C33 C34A O1 38(2) . . . . ?
C34A O1 C31 C32 -7.2(13) . . . . ?
Mg2 O3 C69 C70 -170.9(3) . . . . ?
Mg2 O3 C72 C71 -166.5(3) . . . . ?
Mg2 O3 C69A C70A -153.7(8) . . . . ?
Mg2 O3 C72A C71A 176.9(11) . . . . ?
Mg2 N3 C39 C40 -127.92(17) . . . . ?
Mg2 N3 C39 C48 48.7(2) . . . . ?
Mg2 N3 C59 C60 -113.97(17) . . . . ?
Mg2 N4 C58 C49 50.5(16) . . . . ?
Mg2 N4 C58 C57 -124.3(12) . . . . ?
Mg2 N4 C64 C65 -127.9(6) . . . . ?
Mg2 O4 C73 C74 156(2) . . . . ?
Mg2 O4 C76A C75 178.4(17) . . . . ?
Mg2 O4A C73A C74A 144(2) . . . . ?
Mg2 O4A C76 C75A -168.7(18) . . . . ?
O3 C69 C70 C71 -25.7(5) . . . . ?
O3 C69A C70A C71A -41.6(17) . . . . ?
N3 C39 C40 C41 171.5(2) . . . . ?
N3 C39 C48 C47 -168.08(17) . . . . ?
N3 C39 C48 C49 19.4(6) . . . . ?
N3 C39 C48 C49A 12.3(11) . . . . ?
N3 C59 C60 C61 -59.7(2) . . . . ?
N3 C59 C60 C62 -179.48(18) . . . . ?
N3 C59 C60 C63 60.9(2) . . . . ?
N4 C64 C65 C66 62.4(5) . . . . ?
N4 C64 C65 C67 -177.3(5) . . . . ?
N4 C64 C65 C68 -58.3(5) . . . . ?
C39 N3 C59 C60 98.6(2) . . . . ?
C39 C40 C41 C42 -1.2(3) . . . . ?
C39 C48 C49 C50 94.0(15) . . . . ?
C39 C48 C49 C58 -93.2(16) . . . . ?
C39 C48 C49A C58A -85(3) . . . . ?
C39 C48 C49A C50A 101(3) . . . . ?
C40 C39 C48 C47 8.8(3) . . . . ?
C40 C39 C48 C49 -163.8(6) . . . . ?
C40 C39 C48 C49A -170.8(11) . . . . ?
C40 C41 C42 C43 -175.1(2) . . . . ?
C40 C41 C42 C47 4.0(3) . . . . ?
C41 C42 C43 C44 179.0(2) . . . . ?
C41 C42 C47 C46 179.56(19) . . . . ?
C41 C42 C47 C48 -0.3(3) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C42 C47 C48 C39 -6.3(3) . . . . ?
C42 C47 C48 C49 166.8(6) . . . . ?
C42 C47 C48 C49A 173.4(10) . . . . ?
C43 C42 C47 C46 -1.3(3) . . . . ?
C43 C42 C47 C48 178.87(19) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C47 -2.0(3) . . . . ?
C45 C46 C47 C42 2.4(3) . . . . ?
C45 C46 C47 C48 -177.8(2) . . . . ?
C46 C47 C48 C39 173.92(18) . . . . ?
C46 C47 C48 C49 -13.0(6) . . . . ?
C46 C47 C48 C49A -6.4(11) . . . . ?
C47 C42 C43 C44 -0.1(3) . . . . ?
C47 C48 C49 C50 -78.9(16) . . . . ?
C47 C48 C49 C58 93.9(15) . . . . ?
C47 C48 C49A C58A 95(3) . . . . ?
C47 C48 C49A C50A -79(3) . . . . ?
C48 C39 C40 C41 -5.2(3) . . . . ?
C48 C49 C50 C51 -10(2) . . . . ?
C48 C49 C50 C55 169.4(12) . . . . ?
C48 C49 C58 N4 20(2) . . . . ?
C48 C49 C58 C57 -165.1(13) . . . . ?
C49 C50 C51 C52 -178.7(14) . . . . ?
C49 C50 C55 C54 179.9(13) . . . . ?
C49 C50 C55 C56 -2.7(19) . . . . ?
C50 C49 C58 N4 -167.9(15) . . . . ?
C50 C49 C58 C57 7(2) . . . . ?
C50 C51 C52 C53 -1.5(15) . . . . ?
C50 C55 C56 C57 4.5(14) . . . . ?
C51 C50 C55 C54 -0.4(18) . . . . ?
C51 C50 C55 C56 177.0(10) . . . . ?
C51 C52 C53 C54 0.0(11) . . . . ?
C52 C53 C54 C55 1.3(10) . . . . ?
C53 C54 C55 C50 -1.0(13) . . . . ?
C53 C54 C55 C56 -178.3(7) . . . . ?
C54 C55 C56 C57 -178.1(8) . . . . ?
C55 C50 C51 C52 1.6(19) . . . . ?
C55 C56 C57 C58 -0.4(15) . . . . ?
C56 C57 C58 N4 169.4(11) . . . . ?
C56 C57 C58 C49 -5.6(19) . . . . ?
C58 N4 C64 C65 91.4(12) . . . . ?
C58 C49 C50 C51 177.0(15) . . . . ?
C58 C49 C50 C55 -3(3) . . . . ?
C59 N3 C39 C40 24.2(3) . . . . ?
C59 N3 C39 C48 -159.14(17) . . . . ?
C64 N4 C58 C49 -165.4(13) . . . . ?
C64 N4 C58 C57 19.8(19) . . . . ?
C65 C64 N4A Mg2 -136.3(14) . . . . ?
C65 C64 N4A C58A 102.3(18) . . . . ?
O4 C73 C74 C75 27.0(18) . . . . ?
C69 O3 C72 C71 17.3(6) . . . . ?
C69 C70 C71 C72 35.8(6) . . . . ?
C70 C71 C72 O3 -32.6(6) . . . . ?
C72 O3 C69 C70 5.6(5) . . . . ?
C73 O4 C76A C75 -18(3) . . . . ?
C73 C74 C75 C76A -38.6(14) . . . . ?
C74 C75 C76A O4 33.8(18) . . . . ?
C76A O4 C73 C74 -5(3) . . . . ?
O4A C73A C74A C75A 37.1(19) . . . . ?
C69A O3 C72A C71A 3.2(18) . . . . ?
C69A C70A C71A C72A 43(2) . . . . ?
C70A C71A C72A O3 -29(2) . . . . ?
C72A O3 C69A C70A 21.8(15) . . . . ?
C73A O4A C76 C75A 1(3) . . . . ?
C73A C74A C75A C76 -34.8(15) . . . . ?
C74A C75A C76 O4A 22(2) . . . . ?
C76 O4A C73A C74A -24(3) . . . . ?
C58A C57A C56A C55A 1(3) . . . . ?
C57A C58A C49A C48 -165(3) . . . . ?
C57A C58A C49A C50A 8(5) . . . . ?
C57A C58A N4A Mg2 -122(2) . . . . ?
C57A C58A N4A C64 14(3) . . . . ?
C57A C56A C55A C54A -177.0(16) . . . . ?
C57A C56A C55A C50A 3(3) . . . . ?
C56A C55A C54A C53A -178.8(14) . . . . ?
C56A C55A C50A C51A 177(2) . . . . ?
C56A C55A C50A C49A -1(4) . . . . ?
C55A C54A C53A C52A 0(2) . . . . ?
C55A C50A C49A C48 169(2) . . . . ?
C55A C50A C49A C58A -5(5) . . . . ?
C54A C55A C50A C51A -3(3) . . . . ?
C54A C55A C50A C49A 179(3) . . . . ?
C54A C53A C52A C51A 1(2) . . . . ?
C53A C52A C51A C50A -2(3) . . . . ?
C52A C51A C50A C55A 3(4) . . . . ?
C52A C51A C50A C49A -178(3) . . . . ?
C51A C50A C49A C48 -9(5) . . . . ?
C51A C50A C49A C58A 177(3) . . . . ?
C50A C55A C54A C53A 1(3) . . . . ?
C49A C58A C57A C56A -7(4) . . . . ?
C49A C58A N4A Mg2 60(3) . . . . ?
C49A C58A N4A C64 -165(2) . . . . ?
N4A C64 C65 C66 51.5(9) . . . . ?
N4A C64 C65 C67 171.7(9) . . . . ?
N4A C64 C65 C68 -69.2(9) . . . . ?
N4A C58A C57A C56A 175(2) . . . . ?
N4A C58A C49A C48 13(5) . . . . ?
N4A C58A C49A C50A -173(3) . . . . ?

_olex2_date_sample_data_collection 2016-06-02
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_hasj160901a
_database_code_depnum_ccdc_archive 'CCDC 2056449'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H58 Ca N2 O3, C4 H8 O, [+ solvents]'
_chemical_formula_sum            'C46 H66 Ca N2 O4'
_chemical_formula_weight         751.08
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H66CaN2O4
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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.5853(5)
_cell_length_b                   19.8516(5)
_cell_length_c                   11.0900(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4752.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13191
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.8970
_cell_measurement_theta_min      3.9790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 6 0.1022
8 4 -5 0.1662
-6 1 -6 0.0892
1 2 7 0.1383
10 -7 -3 0.1812
4 12 0 0.0867
-3 12 -2 0.0738
-1 13 1 0.0782
-5 12 2 0.1070
5 9 4 0.0886
-14 0 -1 0.1573
-10 7 3 0.1633
3 -10 -4 0.1218
-3 -12 -2 0.0556
-8 4 -6 0.1001
-5 8 -5 0.0823
7 -5 6 0.0994
4 -10 4 0.0807
-7 -1 6 0.1906
3 11 3 0.0841
-8 -8 -4 0.0792
-1 9 -5 0.0945
6 2 -6 0.1499
4 -3 -7 0.1329
11 2 -4 0.1952
-6 -10 3 0.1326
-10 -9 0 0.1266
-1 10 5 0.1056
-13 3 1 0.1774
-13 1 3 0.1907
1 -13 0 0.0624
2 13 0 0.0803
2 -1 7 0.1371
-3 10 -4 0.0818
-9 10 1 0.1328
-3 -1 -7 0.0893
0 12 -3 0.0820
-1 0 -7 0.1032
0 -13 1 0.0521

_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.132
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.9833 -1.9816 6.0217 0.2094 0.9606 0.0689
8.0046 4.0104 -5.0204 0.5849 -0.5265 0.5376
-5.9836 0.9869 -6.0204 -0.2251 -0.9143 0.0242
0.9835 1.9922 7.0195 0.1856 0.8531 -0.4654
10.0027 -6.9546 -3.0001 0.0156 0.0201 0.9867
3.9936 11.9748 -0.0150 0.9037 -0.1775 -0.3133
-2.9978 11.9597 -2.0216 0.5850 -0.5929 -0.5422
-1.0059 12.9596 0.9866 0.7435 -0.1934 -0.6688
-5.0052 11.9525 1.9909 0.5071 -0.1402 -0.8884
4.9852 8.9833 4.0014 0.7787 0.4141 -0.3802
-13.9892 -0.0321 -1.0038 -0.6288 -0.4559 -0.6420
-10.0027 6.9546 3.0001 -0.0156 -0.0201 -0.9867
3.0102 -9.9617 -3.9998 -0.4814 -0.2023 0.8250
-2.9898 -11.9713 -1.9912 -0.8648 -0.0488 0.4864
-7.9833 3.9736 -6.0243 -0.1333 -1.0296 -0.2049
-4.9887 7.9684 -5.0261 0.2453 -0.9244 -0.2870
6.9843 -4.9730 6.0255 0.0282 1.0286 0.1975
3.9921 -9.9644 4.0254 -0.4137 0.8211 0.3839
-7.0084 -1.0173 6.0198 -0.3561 0.6071 -0.6773
2.9880 10.9735 2.9957 0.8072 0.1965 -0.5050
-7.9837 -7.9932 -4.0029 -0.8524 -0.5076 0.1866
-0.9915 8.9749 -5.0272 0.4846 -0.8525 -0.1289
6.0087 2.0121 -6.0211 0.3718 -0.6534 0.5842
4.0138 -2.9776 -7.0180 -0.0225 -0.7123 0.7595
11.0013 2.0225 -4.0146 0.6011 -0.2853 0.7126
-5.9995 -9.9872 3.0218 -0.8637 0.4598 -0.0571
-9.9909 -8.9975 0.0109 -0.9908 -0.0323 -0.1167
-1.0136 9.9658 5.0030 0.5737 0.3746 -0.7859
-12.9952 2.9603 0.9987 -0.3971 -0.2503 -0.8432
-12.9989 0.9648 3.0075 -0.5122 0.0450 -0.8803
1.0037 -12.9603 0.0165 -0.7406 0.3183 0.6074
1.9945 12.9673 -0.0164 0.8747 -0.2474 -0.4567
1.9839 -0.9968 7.0234 0.0491 0.9448 -0.2866
-2.9927 9.9667 -4.0254 0.4584 -0.7975 -0.3337
-8.9999 9.9496 0.9901 0.2046 -0.3144 -0.9422
-2.9826 -0.9997 -7.0209 -0.2147 -0.9231 0.3220
0.0026 11.9674 -3.0246 0.7163 -0.6470 -0.3301
-0.9841 0.0021 -7.0221 -0.0648 -0.8985 0.3797
0.0021 -12.9632 1.0196 -0.7824 0.4197 0.4958

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.154
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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   -112.00 -24.00   1.00    7.50    --  -41.69 -57.00 -30.00   88
  2  ω   -114.00 -19.00   1.00    7.50    --  -41.69 -38.00-150.00   95
  3  ω    -59.00  29.00   1.00    7.50    --  -41.69  38.00  30.00   88
  4  ω    -59.00  28.00   1.00    7.50    --  -41.69  38.00 150.00   87
  5  ω     44.00  71.00   1.00    7.50    --   41.69  38.00-180.00   27
  6  ω     90.00 176.00   1.00   30.00    --  106.00  30.00-180.00   86
  7  ω     79.00 106.00   1.00   30.00    --  106.00  77.00 120.00   27
  8  ω     37.00 122.00   1.00   30.00    --  106.00 -45.00 -30.00   85
  9  ω     90.00 176.00   1.00   30.00    --  106.00  61.00   0.00   86
 10  ω     94.00 178.00   1.00   30.00    --  106.00 125.00 -90.00   84
 11  ω     98.00 176.00   1.00   30.00    --  106.00  61.00  60.00   78
 12  ω     25.00 109.00   1.00   30.00    --  106.00 -94.00 -30.00   84
 13  ω    146.00 171.00   1.00   30.00    --  106.00  77.00 120.00   25
 14  ω     82.00 171.00   1.00   30.00    --  106.00  45.00 120.00   89
 15  ω     35.00 117.00   1.00   30.00    --  106.00-125.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0445941000
_diffrn_orient_matrix_UB_12      0.0606000000
_diffrn_orient_matrix_UB_13      0.0030006000
_diffrn_orient_matrix_UB_21      0.0236955000
_diffrn_orient_matrix_UB_22      -0.0225681000
_diffrn_orient_matrix_UB_23      0.1246224000
_diffrn_orient_matrix_UB_31      0.0503778000
_diffrn_orient_matrix_UB_32      -0.0430440000
_diffrn_orient_matrix_UB_33      -0.0611408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                8401
_reflns_number_total             9461
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 3157 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     2173
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      0.980
_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)+(0.1595P)²+1.3655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27A-C28A \\sim C27A-C30A \\sim C27-C30 \\sim C27A-C29A \\sim C29-C27 \\sim
C27-C28
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 N2A-C26A \\sim N2-C26
 with sigma of 0.02
 C30-C29 \\sim C29-C28 \\sim C30-C28
 with sigma of 0.02
 C36A-C35 \\sim C36-C35 \\sim C37A-C38 \\sim C37-C38 \\sim C40-C39 \\sim
C40A-C39A \\sim C41-C42 ~
 C42A-C41A \\sim C44-C43 \\sim C43A-C44 \\sim C46-C45 \\sim C46A-C45
 with sigma of 0.02
 C41-C40 \\sim C40A-C41A \\sim C44-C45 \\sim C37A-C36A \\sim C36-C37
 with sigma of 0.02
 O3-C39 \\sim O3A-C39A \\sim O3-C42 \\sim O3A-C42A \\sim O4-C43 \\sim O4A-C43A
\\sim O4-C46 \\sim O4A-C46A
 with sigma of 0.02
 C39-C42 \\sim C39A-C42A
 with sigma of 0.02
 C39-C41 \\sim C42-C40 \\sim C39A-C41A \\sim C42A-C40A
 with sigma of 0.02
 Ca1-O3 \\sim Ca1-O3A
 with sigma of 0.02
 N2A-C20A \\sim N2-C20
 with sigma of 0.02
 C12A-C20A \\sim C12-C20 \\sim C9-C1
 with sigma of 0.02
 C10-C1 \\sim C20-C11 \\sim C11A-C20A
 with sigma of 0.02
 C11A-C10 \\sim C2-C1 \\sim C19A-C20A \\sim C20-C19
 with sigma of 0.02
 C30A-C26A \\sim C26A-C29A \\sim C28A-C26A \\sim C30-C26 \\sim C26-C29 \\sim
C28-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim N2A \\sim
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
4A
O3 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim O3A \\sim C39A \\sim C40A
\\sim C41A \\sim C42A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C44 \\sim C45 \\sim O4 \\sim C43 \\sim C46 \\sim O4A \\sim C43A \\sim C46A:
within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C35 \\sim C38 \\sim C36 \\sim C37 \\sim C36A \\sim C37A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 O4, C43, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(C28A)=Sof(H28F)=Sof(H28D)=Sof(H28E)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(N2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=FVAR(1)
 Sof(O3A)=Sof(C39A)=Sof(H39D)=Sof(H39C)=Sof(C40A)=Sof(H40D)=Sof(H40C)=
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42D)=Sof(H42C)=1-FVAR(2)
 Sof(O3)=Sof(C39)=Sof(H39B)=Sof(H39A)=Sof(C40)=Sof(H40B)=Sof(H40A)=Sof(C41)=
 Sof(H41B)=Sof(H41A)=Sof(C42)=Sof(H42B)=Sof(H42A)=FVAR(2)
 Sof(H44C)=Sof(H44D)=Sof(H45C)=Sof(H45D)=Sof(O4A)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=Sof(C46A)=Sof(H46D)=Sof(H46C)=1-FVAR(3)
 Sof(H44A)=Sof(H44B)=Sof(H45A)=Sof(H45B)=Sof(O4)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(C46)=Sof(H46B)=Sof(H46A)=FVAR(3)
 Sof(H35C)=Sof(H35D)=Sof(H38C)=Sof(H38D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=
 Sof(C37A)=Sof(H37C)=Sof(H37D)=1-FVAR(4)
 Sof(H35A)=Sof(H35B)=Sof(H38A)=Sof(H38B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C35(H35C,H35D), C38(H38A,H38B), C38(H38C,H38D),
 C44(H44A,H44B), C44(H44C,H44D), C45(H45A,H45B), C45(H45C,H45D), C26(H26A,H26B),
  C36(H36A,H36B), C37(H37A,H37B), C39(H39B,H39A), C40(H40B,H40A), C41(H41B,
 H41A), C42(H42B,H42A), C43(H43A,H43B), C46(H46B,H46A), C26A(H26C,H26D),
 C36A(H36C,H36D), C37A(H37C,H37D), C39A(H39D,H39C), C40A(H40D,H40C), C41A(H41C,
 H41D), C42A(H42D,H42C), C43A(H43C,H43D), C46A(H46D,H46C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A),
 C18A(H18A), C19A(H19A)
6.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C28A(H28F,H28D,H28E),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
;
_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
Ca1 Ca 0.19543(5) 0.24747(5) 0.63955(9) 0.0547(3) Uani 1 1 d D . . . .
O1 O 0.19132(16) 0.13537(17) 0.7185(3) 0.0557(8) Uani 1 1 d . . . . .
O2 O 0.15155(17) 0.34555(16) 0.5457(3) 0.0544(8) Uani 1 1 d . . . . .
N1 N 0.25330(19) 0.2189(2) 0.4708(3) 0.0503(9) Uani 1 1 d . . . . .
C1 C 0.28710(19) 0.2764(2) 0.4759(4) 0.0451(9) Uani 1 1 d D . . . .
C2 C 0.2942(2) 0.3236(2) 0.3775(4) 0.0490(9) Uani 1 1 d D . . . .
H2 H 0.277905 0.311988 0.300687 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3235(2) 0.3841(3) 0.3904(4) 0.0518(11) Uani 1 1 d . . . . .
H3 H 0.326870 0.412970 0.322468 0.062 Uiso 1 1 calc R U . . .
C4 C 0.34897(19) 0.4052(2) 0.5013(5) 0.0489(10) Uani 1 1 d . . . . .
C5 C 0.3789(2) 0.4669(3) 0.5132(5) 0.0616(13) Uani 1 1 d . . . . .
H5 H 0.381272 0.496447 0.445930 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4049(3) 0.4856(3) 0.6207(6) 0.0763(17) Uani 1 1 d . . . . .
H6 H 0.425056 0.527936 0.628095 0.092 Uiso 1 1 calc R U . . .
C7 C 0.4015(3) 0.4418(4) 0.7200(7) 0.0786(18) Uani 1 1 d . . . . .
H7 H 0.418932 0.455027 0.795066 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3731(3) 0.3798(3) 0.7096(5) 0.0629(13) Uani 1 1 d . . . . .
H8 H 0.372358 0.350463 0.777297 0.076 Uiso 1 1 calc R U . . .
C9 C 0.34499(19) 0.3589(2) 0.6003(4) 0.0478(10) Uani 1 1 d D . . . .
C10 C 0.3153(2) 0.2955(2) 0.5877(4) 0.0457(9) Uani 1 1 d D . . . .
C21 C 0.2266(2) 0.1958(2) 0.3580(4) 0.0509(10) Uani 1 1 d . . . . .
H21A H 0.219476 0.235561 0.306049 0.061 Uiso 1 1 calc R U . . .
H21B H 0.185570 0.175747 0.375766 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2647(2) 0.1437(3) 0.2851(4) 0.0551(11) Uani 1 1 d . . . . .
C23 C 0.2263(3) 0.1223(3) 0.1758(5) 0.0645(13) Uani 1 1 d . . . . .
H23A H 0.253340 0.100703 0.116196 0.097 Uiso 1 1 calc R U . . .
H23B H 0.206748 0.162013 0.139758 0.097 Uiso 1 1 calc R U . . .
H23C H 0.194236 0.090387 0.201335 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3250(3) 0.1749(3) 0.2428(5) 0.0620(12) Uani 1 1 d . . . . .
H24A H 0.347634 0.142370 0.192878 0.093 Uiso 1 1 calc R U . . .
H24B H 0.350323 0.187022 0.312910 0.093 Uiso 1 1 calc R U . . .
H24C H 0.316165 0.215350 0.195300 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2801(3) 0.0828(3) 0.3632(5) 0.0665(13) Uani 1 1 d . . . . .
H25A H 0.241577 0.061513 0.390599 0.100 Uiso 1 1 calc R U . . .
H25B H 0.304291 0.097285 0.433299 0.100 Uiso 1 1 calc R U . . .
H25C H 0.304206 0.050315 0.316018 0.100 Uiso 1 1 calc R U . . .
C31 C 0.2346(3) 0.0819(3) 0.6900(5) 0.0582(12) Uani 1 1 d . . . . .
H31A H 0.275517 0.100712 0.668238 0.070 Uiso 1 1 calc R U . . .
H31B H 0.219109 0.054581 0.621561 0.070 Uiso 1 1 calc R U . . .
C32 C 0.2394(3) 0.0391(3) 0.8034(6) 0.0658(13) Uani 1 1 d . . . . .
H32A H 0.273058 0.055075 0.856786 0.079 Uiso 1 1 calc R U . . .
H32B H 0.246343 -0.008981 0.783639 0.079 Uiso 1 1 calc R U . . .
C33 C 0.1750(3) 0.0502(3) 0.8613(6) 0.0665(13) Uani 1 1 d . . . . .
H33A H 0.143435 0.020455 0.824415 0.080 Uiso 1 1 calc R U . . .
H33B H 0.176241 0.042052 0.949314 0.080 Uiso 1 1 calc R U . . .
C34 C 0.1624(3) 0.1223(3) 0.8338(5) 0.0620(13) Uani 1 1 d . . . . .
H34A H 0.117258 0.130673 0.829464 0.074 Uiso 1 1 calc R U . . .
H34B H 0.180346 0.151718 0.896946 0.074 Uiso 1 1 calc R U . . .
C35 C 0.1741(3) 0.4134(3) 0.5639(5) 0.0604(12) Uani 1 1 d D U . . .
H35A H 0.218808 0.413090 0.583774 0.073 Uiso 0.63(2) 1 calc R U P A 1
H35B H 0.151284 0.435735 0.630240 0.073 Uiso 0.63(2) 1 calc R U P A 1
H35C H 0.218757 0.417283 0.544874 0.073 Uiso 0.37(2) 1 calc R U P A 2
H35D H 0.166589 0.429214 0.647309 0.073 Uiso 0.37(2) 1 calc R U P A 2
C38 C 0.1188(3) 0.3397(3) 0.4340(5) 0.0634(13) Uani 1 1 d D U . . .
H38A H 0.079482 0.314828 0.444948 0.076 Uiso 0.63(2) 1 calc R U P A 1
H38B H 0.144278 0.316263 0.372799 0.076 Uiso 0.63(2) 1 calc R U P A 1
H38C H 0.073575 0.336668 0.447613 0.076 Uiso 0.37(2) 1 calc R U P A 2
H38D H 0.132665 0.299675 0.388196 0.076 Uiso 0.37(2) 1 calc R U P A 2
C44 C 0.0132(5) 0.2506(6) 1.1829(8) 0.119(3) Uani 1 1 d D U . . .
H44A H -0.020023 0.254088 1.244095 0.142 Uiso 0.60(3) 1 calc R U P B 1
H44B H 0.039621 0.291311 1.186999 0.142 Uiso 0.60(3) 1 calc R U P B 1
H44C H -0.026342 0.247309 1.227708 0.142 Uiso 0.40(3) 1 calc R U P B 2
H44D H 0.036355 0.290229 1.213012 0.142 Uiso 0.40(3) 1 calc R U P B 2
C45 C 0.0504(5) 0.1882(6) 1.1996(8) 0.115(3) Uani 1 1 d D U . . .
H45A H 0.084074 0.194734 1.259008 0.138 Uiso 0.60(3) 1 calc R U P B 1
H45B H 0.024210 0.149705 1.224658 0.138 Uiso 0.60(3) 1 calc R U P B 1
H45C H 0.034144 0.162292 1.269028 0.138 Uiso 0.40(3) 1 calc R U P B 2
H45D H 0.094055 0.200089 1.216552 0.138 Uiso 0.40(3) 1 calc R U P B 2
O3 O 0.08920(17) 0.2181(2) 0.6300(4) 0.0556(11) Uani 0.867(7) 1 d D U P C 1
O4 O 0.0369(9) 0.2143(11) 0.9931(18) 0.115(4) Uani 0.60(3) 1 d D U P B 1
N2 N 0.2337(8) 0.3052(8) 0.7968(13) 0.058(4) Uani 0.508(7) 1 d D . P C 1
C11 C 0.3183(11) 0.2481(12) 0.6995(16) 0.051(3) Uani 0.508(7) 1 d D U P C 1
C12 C 0.3619(8) 0.1964(9) 0.6925(13) 0.050(3) Uani 0.508(7) 1 d D U P C 1
C13 C 0.3938(8) 0.1801(9) 0.5874(13) 0.051(3) Uani 0.508(7) 1 d . U P C 1
H13 H 0.386630 0.205738 0.516434 0.061 Uiso 0.508(7) 1 calc R U P C 1
C14 C 0.4350(6) 0.1280(6) 0.5839(11) 0.054(2) Uani 0.508(7) 1 d . U P C 1
H14 H 0.456745 0.119613 0.510906 0.065 Uiso 0.508(7) 1 calc R U P C 1
C15 C 0.4468(7) 0.0863(6) 0.6838(14) 0.053(3) Uani 0.508(7) 1 d . U P C 1
H15 H 0.474079 0.048927 0.678310 0.063 Uiso 0.508(7) 1 calc R U P C 1
C16 C 0.4175(6) 0.1017(5) 0.7879(12) 0.053(2) Uani 0.508(7) 1 d . U P C 1
H16 H 0.425973 0.075637 0.857842 0.064 Uiso 0.508(7) 1 calc R U P C 1
C17 C 0.3750(6) 0.1550(5) 0.7959(12) 0.047(2) Uani 0.508(7) 1 d . U P C 1
C18 C 0.3425(7) 0.1734(7) 0.9035(10) 0.052(2) Uani 0.508(7) 1 d . U P C 1
H18 H 0.352110 0.149669 0.975419 0.062 Uiso 0.508(7) 1 calc R U P C 1
C19 C 0.2991(7) 0.2221(6) 0.9096(10) 0.054(2) Uani 0.508(7) 1 d D U P C 1
H19 H 0.279820 0.231127 0.984912 0.065 Uiso 0.508(7) 1 calc R U P C 1
C20 C 0.2807(8) 0.2615(8) 0.8041(13) 0.057(3) Uani 0.508(7) 1 d D U P C 1
C26 C 0.1985(6) 0.3173(6) 0.9058(10) 0.068(3) Uani 0.508(7) 1 d D U P C 1
H26A H 0.202720 0.277366 0.958718 0.082 Uiso 0.508(7) 1 calc R U P C 1
H26B H 0.154223 0.321271 0.883749 0.082 Uiso 0.508(7) 1 calc R U P C 1
C27 C 0.2161(6) 0.3773(7) 0.9753(11) 0.072(3) Uani 0.508(7) 1 d D U P C 1
C28 C 0.2821(6) 0.3708(6) 1.0244(11) 0.076(3) Uani 0.508(7) 1 d D U P C 1
H28A H 0.285425 0.329684 1.072768 0.114 Uiso 0.508(7) 1 calc R U P C 1
H28B H 0.291685 0.410003 1.074849 0.114 Uiso 0.508(7) 1 calc R U P C 1
H28C H 0.311410 0.368682 0.957041 0.114 Uiso 0.508(7) 1 calc R U P C 1
C29 C 0.1744(10) 0.3863(11) 1.0841(16) 0.089(5) Uani 0.508(7) 1 d D U P C 1
H29A H 0.179170 0.432001 1.116042 0.133 Uiso 0.508(7) 1 calc R U P C 1
H29B H 0.185788 0.353516 1.146367 0.133 Uiso 0.508(7) 1 calc R U P C 1
H29C H 0.131164 0.379080 1.060193 0.133 Uiso 0.508(7) 1 calc R U P C 1
C30 C 0.2132(13) 0.4415(8) 0.902(2) 0.082(5) Uani 0.508(7) 1 d D U P C 1
H30A H 0.236323 0.435422 0.826469 0.123 Uiso 0.508(7) 1 calc R U P C 1
H30B H 0.231471 0.478600 0.947963 0.123 Uiso 0.508(7) 1 calc R U P C 1
H30C H 0.169884 0.452085 0.883140 0.123 Uiso 0.508(7) 1 calc R U P C 1
C36 C 0.1624(6) 0.4504(5) 0.4417(9) 0.056(2) Uani 0.63(2) 1 d D U P A 1
H36A H 0.153411 0.498793 0.453988 0.068 Uiso 0.63(2) 1 calc R U P A 1
H36B H 0.197991 0.445493 0.386127 0.068 Uiso 0.63(2) 1 calc R U P A 1
C37 C 0.1065(6) 0.4130(5) 0.3968(10) 0.062(3) Uani 0.63(2) 1 d D U P A 1
H37A H 0.102607 0.416964 0.308114 0.074 Uiso 0.63(2) 1 calc R U P A 1
H37B H 0.068186 0.430238 0.434878 0.074 Uiso 0.63(2) 1 calc R U P A 1
C39 C 0.0362(3) 0.2519(4) 0.6862(8) 0.083(2) Uani 0.867(7) 1 d D U P C 1
H39B H 0.029525 0.297043 0.650621 0.100 Uiso 0.867(7) 1 calc R U P C 1
H39A H 0.042417 0.256742 0.774236 0.100 Uiso 0.867(7) 1 calc R U P C 1
C40 C -0.0178(3) 0.2060(5) 0.6596(9) 0.095(2) Uani 0.867(7) 1 d D U P C 1
H40B H -0.023015 0.171642 0.723564 0.114 Uiso 0.867(7) 1 calc R U P C 1
H40A H -0.056849 0.231799 0.651179 0.114 Uiso 0.867(7) 1 calc R U P C 1
C41 C 0.0008(3) 0.1742(5) 0.5420(8) 0.093(2) Uani 0.867(7) 1 d D U P C 1
H41B H -0.022963 0.132453 0.526558 0.111 Uiso 0.867(7) 1 calc R U P C 1
H41A H -0.005216 0.205719 0.473815 0.111 Uiso 0.867(7) 1 calc R U P C 1
C42 C 0.0682(3) 0.1594(4) 0.5618(7) 0.0644(16) Uani 0.867(7) 1 d D U P C 1
H42B H 0.073859 0.117374 0.608691 0.077 Uiso 0.867(7) 1 calc R U P C 1
H42A H 0.090588 0.155356 0.484264 0.077 Uiso 0.867(7) 1 calc R U P C 1
C43 C -0.0129(9) 0.2412(14) 1.0602(13) 0.117(5) Uani 0.60(3) 1 d D U P B 1
H43A H -0.048353 0.209667 1.061641 0.140 Uiso 0.60(3) 1 calc R U P B 1
H43B H -0.026701 0.284741 1.025838 0.140 Uiso 0.60(3) 1 calc R U P B 1
C46 C 0.0748(9) 0.1792(13) 1.0761(12) 0.109(4) Uani 0.60(3) 1 d D U P B 1
H46B H 0.117742 0.196551 1.071727 0.130 Uiso 0.60(3) 1 calc R U P B 1
H46A H 0.075538 0.130672 1.055495 0.130 Uiso 0.60(3) 1 calc R U P B 1
O3A O 0.0977(10) 0.2083(15) 0.540(3) 0.072(5) Uani 0.133(7) 1 d D U P C 2
O4A O 0.0277(16) 0.1966(15) 1.004(3) 0.122(6) Uani 0.40(3) 1 d D U P B 2
N2A N 0.2489(8) 0.2905(9) 0.8112(13) 0.052(3) Uani 0.492(7) 1 d D U P C 2
C11A C 0.3265(10) 0.2423(11) 0.6797(15) 0.046(3) Uani 0.492(7) 1 d D U P C 2
C12A C 0.3725(7) 0.1888(8) 0.6592(14) 0.048(3) Uani 0.492(7) 1 d D U P C 2
C13A C 0.4017(7) 0.1809(8) 0.5465(14) 0.048(3) Uani 0.492(7) 1 d . U P C 2
H13A H 0.391411 0.211062 0.483023 0.058 Uiso 0.492(7) 1 calc R U P C 2
C14A C 0.4447(5) 0.1310(6) 0.5254(15) 0.054(2) Uani 0.492(7) 1 d . U P C 2
H14A H 0.463842 0.127537 0.448527 0.065 Uiso 0.492(7) 1 calc R U P C 2
C15A C 0.4604(6) 0.0847(6) 0.6175(15) 0.062(2) Uani 0.492(7) 1 d . U P C 2
H15A H 0.488046 0.048469 0.602234 0.074 Uiso 0.492(7) 1 calc R U P C 2
C16A C 0.4346(6) 0.0936(8) 0.7299(17) 0.054(3) Uani 0.492(7) 1 d . U P C 2
H16A H 0.446758 0.065038 0.794394 0.065 Uiso 0.492(7) 1 calc R U P C 2
C17A C 0.3918(5) 0.1428(7) 0.7497(13) 0.053(2) Uani 0.492(7) 1 d . U P C 2
C18A C 0.3648(6) 0.1539(7) 0.8700(15) 0.058(2) Uani 0.492(7) 1 d . U P C 2
H18A H 0.378438 0.126735 0.935360 0.070 Uiso 0.492(7) 1 calc R U P C 2
C19A C 0.3197(7) 0.2029(9) 0.8911(11) 0.052(3) Uani 0.492(7) 1 d D U P C 2
H19A H 0.302616 0.206900 0.969785 0.062 Uiso 0.492(7) 1 calc R U P C 2
C20A C 0.2977(6) 0.2484(8) 0.7960(12) 0.050(2) Uani 0.492(7) 1 d D U P C 2
C26A C 0.2324(6) 0.3050(6) 0.9382(9) 0.064(2) Uani 0.492(7) 1 d D U P C 2
H26C H 0.270593 0.314747 0.984463 0.077 Uiso 0.492(7) 1 calc R U P C 2
H26D H 0.212555 0.264824 0.974175 0.077 Uiso 0.492(7) 1 calc R U P C 2
C27A C 0.1887(7) 0.3645(7) 0.9477(10) 0.072(3) Uani 0.492(7) 1 d D U P C 2
C28A C 0.1288(6) 0.3522(7) 0.8806(11) 0.081(4) Uani 0.492(7) 1 d D U P C 2
H28F H 0.110970 0.309190 0.906426 0.121 Uiso 0.492(7) 1 calc R U P C 2
H28D H 0.137048 0.350827 0.793766 0.121 Uiso 0.492(7) 1 calc R U P C 2
H28E H 0.099575 0.388714 0.898190 0.121 Uiso 0.492(7) 1 calc R U P C 2
C29A C 0.1635(11) 0.3720(11) 1.0716(18) 0.087(5) Uani 0.492(7) 1 d D U P C 2
H29D H 0.140714 0.331161 1.093783 0.131 Uiso 0.492(7) 1 calc R U P C 2
H29E H 0.135505 0.410843 1.074384 0.131 Uiso 0.492(7) 1 calc R U P C 2
H29F H 0.197700 0.378973 1.128377 0.131 Uiso 0.492(7) 1 calc R U P C 2
C30A C 0.2172(15) 0.4272(9) 0.892(3) 0.083(6) Uani 0.492(7) 1 d D U P C 2
H30D H 0.227578 0.418103 0.807272 0.125 Uiso 0.492(7) 1 calc R U P C 2
H30E H 0.254818 0.439347 0.935983 0.125 Uiso 0.492(7) 1 calc R U P C 2
H30F H 0.187434 0.464408 0.895862 0.125 Uiso 0.492(7) 1 calc R U P C 2
C36A C 0.1346(9) 0.4507(7) 0.4738(15) 0.055(4) Uani 0.37(2) 1 d D U P A 2
H36C H 0.092250 0.458704 0.504908 0.065 Uiso 0.37(2) 1 calc R U P A 2
H36D H 0.153542 0.494154 0.450185 0.065 Uiso 0.37(2) 1 calc R U P A 2
C37A C 0.1347(9) 0.4011(7) 0.3715(15) 0.063(4) Uani 0.37(2) 1 d D U P A 2
H37C H 0.103441 0.412842 0.309747 0.075 Uiso 0.37(2) 1 calc R U P A 2
H37D H 0.176052 0.398002 0.333151 0.075 Uiso 0.37(2) 1 calc R U P A 2
C39A C 0.062(2) 0.2411(18) 0.635(4) 0.086(5) Uani 0.133(7) 1 d D U P C 2
H39D H 0.032079 0.273843 0.600551 0.103 Uiso 0.133(7) 1 calc R U P C 2
H39C H 0.089435 0.265081 0.692044 0.103 Uiso 0.133(7) 1 calc R U P C 2
C40A C 0.028(2) 0.185(2) 0.698(3) 0.086(5) Uani 0.133(7) 1 d D U P C 2
H40D H 0.053712 0.164684 0.763006 0.103 Uiso 0.133(7) 1 calc R U P C 2
H40C H -0.011466 0.200838 0.734150 0.103 Uiso 0.133(7) 1 calc R U P C 2
C41A C 0.0156(16) 0.134(2) 0.600(4) 0.078(5) Uani 0.133(7) 1 d D U P C 2
H41C H -0.023034 0.144861 0.556353 0.094 Uiso 0.133(7) 1 calc R U P C 2
H41D H 0.012695 0.087897 0.633335 0.094 Uiso 0.133(7) 1 calc R U P C 2
C42A C 0.072(2) 0.142(2) 0.520(5) 0.081(5) Uani 0.133(7) 1 d D U P C 2
H42D H 0.102643 0.106635 0.539327 0.097 Uiso 0.133(7) 1 calc R U P C 2
H42C H 0.059372 0.136507 0.434341 0.097 Uiso 0.133(7) 1 calc R U P C 2
C43A C 0.0011(18) 0.2574(18) 1.0515(17) 0.118(6) Uani 0.40(3) 1 d D U P B 2
H43C H -0.043853 0.259933 1.034554 0.142 Uiso 0.40(3) 1 calc R U P B 2
H43D H 0.021719 0.297880 1.018027 0.142 Uiso 0.40(3) 1 calc R U P B 2
C46A C 0.0468(16) 0.1454(15) 1.0852(18) 0.116(5) Uani 0.40(3) 1 d D U P B 2
H46D H 0.087465 0.126085 1.063050 0.140 Uiso 0.40(3) 1 calc R U P B 2
H46C H 0.015655 0.108975 1.092163 0.140 Uiso 0.40(3) 1 calc R 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
Ca1 O1 2.393(3) . ?
Ca1 O2 2.402(4) . ?
Ca1 N1 2.321(4) . ?
Ca1 O3 2.368(4) . ?
Ca1 N2 2.245(18) . ?
Ca1 C11 2.73(3) . ?
Ca1 C20 2.607(17) . ?
Ca1 O3A 2.51(2) . ?
Ca1 N2A 2.385(17) . ?
O1 C31 1.449(7) . ?
O1 C34 1.447(6) . ?
O2 C35 1.446(6) . ?
O2 C38 1.431(6) . ?
N1 C1 1.357(6) . ?
N1 C21 1.451(6) . ?
C1 C2 1.446(6) . ?
C1 C10 1.433(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(7) . ?
C4 C5 1.391(7) . ?
C4 C9 1.435(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(7) . ?
C9 C10 1.418(6) . ?
C10 C11 1.558(19) . ?
C10 C11A 1.489(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.550(7) . ?
C22 C23 1.529(7) . ?
C22 C24 1.516(8) . ?
C22 C25 1.524(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.546(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.489(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.562(10) . ?
C35 C36A 1.508(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C37 1.534(11) . ?
C38 C37A 1.444(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.488(12) . ?
C44 C43 1.484(16) . ?
C44 C43A 1.486(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46 1.478(14) . ?
C45 C46A 1.528(18) . ?
O3 C39 1.466(8) . ?
O3 C42 1.461(8) . ?
O4 C43 1.412(16) . ?
O4 C46 1.415(16) . ?
N2 C20 1.338(16) . ?
N2 C26 1.447(15) . ?
C11 C12 1.39(2) . ?
C11 C20 1.440(16) . ?
C12 C13 1.393(17) . ?
C12 C17 1.44(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.351(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(15) . ?
C17 C18 1.432(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.347(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.462(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.470(15) . ?
C27 C28 1.530(15) . ?
C27 C29 1.517(15) . ?
C27 C30 1.515(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.502(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 C40 1.509(11) . ?
C40 H40B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 C41 1.503(12) . ?
C41 H41B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 C42 1.501(10) . ?
C42 H42B 0.9900 . ?
C42 H42A 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46A 0.9900 . ?
O3A C39A 1.46(2) . ?
O3A C42A 1.45(2) . ?
O4A C43A 1.44(2) . ?
O4A C46A 1.420(19) . ?
N2A C20A 1.355(17) . ?
N2A C26A 1.480(15) . ?
C11A C12A 1.47(2) . ?
C11A C20A 1.437(15) . ?
C12A C13A 1.408(18) . ?
C12A C17A 1.419(19) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.379(19) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.415(18) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.38(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.36(2) . ?
C17A C18A 1.47(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.40(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.468(15) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.516(17) . ?
C27A C28A 1.511(15) . ?
C27A C29A 1.485(16) . ?
C27A C30A 1.519(16) . ?
C28A H28F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.501(17) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C39A H39D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A C40A 1.51(2) . ?
C40A H40D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A C41A 1.50(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.51(2) . ?
C42A H42D 0.9900 . ?
C42A H42C 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C46A H46D 0.9900 . ?
C46A H46C 0.9900 . ?

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 O2 153.84(12) . . ?
O1 Ca1 C11 87.2(5) . . ?
O1 Ca1 C20 82.5(3) . . ?
O1 Ca1 O3A 80.9(7) . . ?
O2 Ca1 C11 119.0(5) . . ?
O2 Ca1 C20 119.7(3) . . ?
O2 Ca1 O3A 74.3(7) . . ?
N1 Ca1 O1 95.01(13) . . ?
N1 Ca1 O2 93.51(14) . . ?
N1 Ca1 O3 115.13(16) . . ?
N1 Ca1 C11 71.0(4) . . ?
N1 Ca1 C20 102.1(3) . . ?
N1 Ca1 O3A 91.2(8) . . ?
N1 Ca1 N2A 118.1(4) . . ?
O3 Ca1 O1 75.61(13) . . ?
O3 Ca1 O2 78.37(13) . . ?
O3 Ca1 C11 162.0(4) . . ?
O3 Ca1 C20 137.8(3) . . ?
N2 Ca1 O1 101.8(4) . . ?
N2 Ca1 O2 93.9(4) . . ?
N2 Ca1 N1 123.6(4) . . ?
N2 Ca1 O3 121.1(4) . . ?
N2 Ca1 C11 56.7(5) . . ?
N2 Ca1 C20 30.9(4) . . ?
C20 Ca1 C11 31.2(4) . . ?
N2A Ca1 O1 93.4(4) . . ?
N2A Ca1 O2 104.3(4) . . ?
N2A Ca1 O3A 150.6(9) . . ?
C31 O1 Ca1 125.3(3) . . ?
C34 O1 Ca1 120.4(3) . . ?
C34 O1 C31 109.8(4) . . ?
C35 O2 Ca1 124.2(3) . . ?
C38 O2 Ca1 120.3(3) . . ?
C38 O2 C35 111.2(4) . . ?
C1 N1 Ca1 92.9(3) . . ?
C1 N1 C21 121.0(4) . . ?
C21 N1 Ca1 123.9(3) . . ?
N1 C1 C2 124.8(4) . . ?
N1 C1 C10 119.1(4) . . ?
C10 C1 C2 115.9(4) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.7(4) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C9 117.0(4) . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 C9 121.3(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(5) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.2(4) . . ?
C8 C9 C10 122.5(4) . . ?
C10 C9 C4 121.3(4) . . ?
C1 C10 C11 123.1(10) . . ?
C1 C10 C11A 118.3(10) . . ?
C9 C10 C1 120.8(4) . . ?
C9 C10 C11 116.0(10) . . ?
C9 C10 C11A 119.3(11) . . ?
N1 C21 H21A 108.1 . . ?
N1 C21 H21B 108.1 . . ?
N1 C21 C22 116.7(4) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C23 C22 C21 108.1(4) . . ?
C24 C22 C21 110.2(4) . . ?
C24 C22 C23 109.5(4) . . ?
C24 C22 C25 108.3(5) . . ?
C25 C22 C21 110.4(4) . . ?
C25 C22 C23 110.4(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C31 H31A 110.6 . . ?
O1 C31 H31B 110.6 . . ?
O1 C31 C32 105.9(4) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C31 C32 C33 101.7(5) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 C32 102.5(4) . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
O1 C34 C33 105.9(5) . . ?
O1 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
O2 C35 H35A 110.7 . . ?
O2 C35 H35B 110.7 . . ?
O2 C35 H35C 111.8 . . ?
O2 C35 H35D 111.8 . . ?
O2 C35 C36 105.2(5) . . ?
O2 C35 C36A 100.1(7) . . ?
H35A C35 H35B 108.8 . . ?
H35C C35 H35D 109.5 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C36A C35 H35C 111.8 . . ?
C36A C35 H35D 111.8 . . ?
O2 C38 H38A 111.0 . . ?
O2 C38 H38B 111.0 . . ?
O2 C38 H38C 111.1 . . ?
O2 C38 H38D 111.1 . . ?
O2 C38 C37 104.0(5) . . ?
O2 C38 C37A 103.3(8) . . ?
H38A C38 H38B 109.0 . . ?
H38C C38 H38D 109.1 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C37A C38 H38C 111.1 . . ?
C37A C38 H38D 111.1 . . ?
H44A C44 H44B 109.2 . . ?
H44C C44 H44D 108.6 . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C45 C44 H44C 110.3 . . ?
C45 C44 H44D 110.3 . . ?
C43 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
C43 C44 C45 102.4(12) . . ?
C43A C44 H44C 110.3 . . ?
C43A C44 H44D 110.3 . . ?
C43A C44 C45 107.0(14) . . ?
C44 C45 H45A 111.7 . . ?
C44 C45 H45B 111.7 . . ?
C44 C45 H45C 109.8 . . ?
C44 C45 H45D 109.8 . . ?
C44 C45 C46A 109.4(12) . . ?
H45A C45 H45B 109.5 . . ?
H45C C45 H45D 108.2 . . ?
C46 C45 C44 100.2(10) . . ?
C46 C45 H45A 111.7 . . ?
C46 C45 H45B 111.7 . . ?
C46A C45 H45C 109.8 . . ?
C46A C45 H45D 109.8 . . ?
C39 O3 Ca1 128.6(4) . . ?
C42 O3 Ca1 121.3(4) . . ?
C42 O3 C39 110.0(5) . . ?
C43 O4 C46 106.4(16) . . ?
C20 N2 Ca1 89.7(11) . . ?
C20 N2 C26 117.1(13) . . ?
C26 N2 Ca1 122.7(11) . . ?
C10 C11 Ca1 76.7(9) . . ?
C12 C11 Ca1 129.6(16) . . ?
C12 C11 C10 115.4(12) . . ?
C12 C11 C20 124.0(14) . . ?
C20 C11 Ca1 69.6(11) . . ?
C20 C11 C10 120.4(15) . . ?
C11 C12 C17 120.6(12) . . ?
C13 C12 C11 123.4(15) . . ?
C13 C12 C17 115.9(14) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(14) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.7(12) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.2(12) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(12) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 120.6(12) . . ?
C16 C17 C18 124.5(12) . . ?
C18 C17 C12 114.9(10) . . ?
C17 C18 H18 117.7 . . ?
C19 C18 C17 124.5(11) . . ?
C19 C18 H18 117.7 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.1(11) . . ?
C20 C19 H19 119.0 . . ?
N2 C20 Ca1 59.4(10) . . ?
N2 C20 C11 119.9(14) . . ?
N2 C20 C19 126.9(13) . . ?
C11 C20 Ca1 79.2(12) . . ?
C11 C20 C19 113.2(13) . . ?
C19 C20 Ca1 134.0(10) . . ?
N2 C26 H26A 108.3 . . ?
N2 C26 H26B 108.3 . . ?
N2 C26 C27 115.9(12) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 C28 111.1(10) . . ?
C26 C27 C29 111.0(11) . . ?
C26 C27 C30 112.9(13) . . ?
C29 C27 C28 106.2(11) . . ?
C30 C27 C28 107.5(13) . . ?
C30 C27 C29 107.8(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
C37 C36 C35 100.7(7) . . ?
C37 C36 H36A 111.6 . . ?
C37 C36 H36B 111.6 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 C38 103.9(8) . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
O3 C39 H39B 110.9 . . ?
O3 C39 H39A 110.9 . . ?
O3 C39 C40 104.1(6) . . ?
H39B C39 H39A 109.0 . . ?
C40 C39 H39B 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C39 C40 H40B 111.3 . . ?
C39 C40 H40A 111.3 . . ?
H40B C40 H40A 109.2 . . ?
C41 C40 C39 102.5(6) . . ?
C41 C40 H40B 111.3 . . ?
C41 C40 H40A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C40 C41 H41A 111.3 . . ?
H41B C41 H41A 109.2 . . ?
C42 C41 C40 102.4(6) . . ?
C42 C41 H41B 111.3 . . ?
C42 C41 H41A 111.3 . . ?
O3 C42 C41 102.7(6) . . ?
O3 C42 H42B 111.2 . . ?
O3 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C41 C42 H42A 111.2 . . ?
H42B C42 H42A 109.1 . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
O4 C43 C44 104.0(16) . . ?
O4 C43 H43A 110.9 . . ?
O4 C43 H43B 110.9 . . ?
H43A C43 H43B 109.0 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
O4 C46 C45 109.7(13) . . ?
O4 C46 H46B 109.7 . . ?
O4 C46 H46A 109.7 . . ?
H46B C46 H46A 108.2 . . ?
C39A O3A Ca1 89(2) . . ?
C42A O3A Ca1 133(3) . . ?
C42A O3A C39A 108(2) . . ?
C46A O4A C43A 119(3) . . ?
C20A N2A Ca1 93.1(10) . . ?
C20A N2A C26A 115.2(13) . . ?
C26A N2A Ca1 135.4(12) . . ?
C12A C11A C10 121.1(11) . . ?
C20A C11A C10 119.0(15) . . ?
C20A C11A C12A 119.5(14) . . ?
C13A C12A C11A 121.2(13) . . ?
C13A C12A C17A 115.1(13) . . ?
C17A C12A C11A 123.6(13) . . ?
C12A C13A H13A 118.9 . . ?
C14A C13A C12A 122.1(14) . . ?
C14A C13A H13A 118.9 . . ?
C13A C14A H14A 119.8 . . ?
C13A C14A C15A 120.4(14) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 120.9 . . ?
C16A C15A C14A 118.3(13) . . ?
C16A C15A H15A 120.9 . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A C15A 120.8(13) . . ?
C17A C16A H16A 119.6 . . ?
C12A C17A C18A 115.3(12) . . ?
C16A C17A C12A 123.1(14) . . ?
C16A C17A C18A 121.4(12) . . ?
C17A C18A H18A 118.9 . . ?
C19A C18A C17A 122.2(11) . . ?
C19A C18A H18A 118.9 . . ?
C18A C19A H19A 118.9 . . ?
C18A C19A C20A 122.2(12) . . ?
C20A C19A H19A 118.9 . . ?
N2A C20A C11A 120.0(14) . . ?
N2A C20A C19A 122.8(13) . . ?
C11A C20A C19A 117.0(13) . . ?
N2A C26A H26C 109.3 . . ?
N2A C26A H26D 109.3 . . ?
N2A C26A C27A 111.6(10) . . ?
H26C C26A H26D 108.0 . . ?
C27A C26A H26C 109.3 . . ?
C27A C26A H26D 109.3 . . ?
C26A C27A C30A 110.9(13) . . ?
C28A C27A C26A 111.9(10) . . ?
C28A C27A C30A 106.1(16) . . ?
C29A C27A C26A 111.7(12) . . ?
C29A C27A C28A 99.1(14) . . ?
C29A C27A C30A 116.4(16) . . ?
C27A C28A H28F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28F C28A H28D 109.5 . . ?
H28F C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C35 C36A H36C 111.7 . . ?
C35 C36A H36D 111.7 . . ?
H36C C36A H36D 109.5 . . ?
C37A C36A C35 100.2(11) . . ?
C37A C36A H36C 111.7 . . ?
C37A C36A H36D 111.7 . . ?
C38 C37A C36A 101.0(12) . . ?
C38 C37A H37C 111.6 . . ?
C38 C37A H37D 111.6 . . ?
C36A C37A H37C 111.6 . . ?
C36A C37A H37D 111.6 . . ?
H37C C37A H37D 109.4 . . ?
O3A C39A H39D 110.7 . . ?
O3A C39A H39C 110.7 . . ?
O3A C39A C40A 105(2) . . ?
H39D C39A H39C 108.8 . . ?
C40A C39A H39D 110.7 . . ?
C40A C39A H39C 110.7 . . ?
C39A C40A H40D 110.9 . . ?
C39A C40A H40C 110.9 . . ?
H40D C40A H40C 109.0 . . ?
C41A C40A C39A 104.1(16) . . ?
C41A C40A H40D 110.9 . . ?
C41A C40A H40C 110.9 . . ?
C40A C41A H41C 111.2 . . ?
C40A C41A H41D 111.2 . . ?
C40A C41A C42A 102.8(16) . . ?
H41C C41A H41D 109.1 . . ?
C42A C41A H41C 111.2 . . ?
C42A C41A H41D 111.2 . . ?
O3A C42A C41A 108.1(18) . . ?
O3A C42A H42D 110.1 . . ?
O3A C42A H42C 110.1 . . ?
C41A C42A H42D 110.1 . . ?
C41A C42A H42C 110.1 . . ?
H42D C42A H42C 108.4 . . ?
C44 C43A H43C 111.3 . . ?
C44 C43A H43D 111.3 . . ?
O4A C43A C44 102(2) . . ?
O4A C43A H43C 111.3 . . ?
O4A C43A H43D 111.3 . . ?
H43C C43A H43D 109.2 . . ?
C45 C46A H46D 112.1 . . ?
C45 C46A H46C 112.1 . . ?
O4A C46A C45 98(2) . . ?
O4A C46A H46D 112.1 . . ?
O4A C46A H46C 112.1 . . ?
H46D C46A H46C 109.7 . . ?

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 C31 C32 147.4(3) . . . . ?
Ca1 O1 C34 C33 -173.2(3) . . . . ?
Ca1 O2 C35 C36 147.5(6) . . . . ?
Ca1 O2 C35 C36A 173.8(8) . . . . ?
Ca1 O2 C38 C37 -172.5(6) . . . . ?
Ca1 O2 C38 C37A -144.3(8) . . . . ?
Ca1 N1 C1 C2 -125.8(4) . . . . ?
Ca1 N1 C1 C10 50.1(4) . . . . ?
Ca1 N1 C21 C22 -146.7(3) . . . . ?
Ca1 O3 C39 C40 -173.9(5) . . . . ?
Ca1 O3 C42 C41 -159.9(5) . . . . ?
Ca1 N2 C20 C11 53.9(19) . . . . ?
Ca1 N2 C20 C19 -124.4(16) . . . . ?
Ca1 N2 C26 C27 -154.1(10) . . . . ?
Ca1 C11 C12 C13 83(2) . . . . ?
Ca1 C11 C12 C17 -95.0(16) . . . . ?
Ca1 C11 C20 N2 -45.1(16) . . . . ?
Ca1 C11 C20 C19 133.5(13) . . . . ?
Ca1 O3A C39A C40A -117(4) . . . . ?
Ca1 O3A C42A C41A 110(4) . . . . ?
Ca1 N2A C20A C11A 49.2(18) . . . . ?
Ca1 N2A C20A C19A -124.9(13) . . . . ?
Ca1 N2A C26A C27A -69.5(17) . . . . ?
O1 C31 C32 C33 28.4(5) . . . . ?
O2 C35 C36 C37 29.4(11) . . . . ?
O2 C35 C36A C37A -39.7(15) . . . . ?
O2 C38 C37 C36 33.9(11) . . . . ?
O2 C38 C37A C36A -38.3(15) . . . . ?
N1 C1 C2 C3 173.2(4) . . . . ?
N1 C1 C10 C9 -172.9(4) . . . . ?
N1 C1 C10 C11 10.2(11) . . . . ?
N1 C1 C10 C11A 22.0(10) . . . . ?
N1 C21 C22 C23 175.7(4) . . . . ?
N1 C21 C22 C24 -64.7(5) . . . . ?
N1 C21 C22 C25 54.9(6) . . . . ?
C1 N1 C21 C22 95.0(5) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C10 C11 Ca1 -52.4(7) . . . . ?
C1 C10 C11 C12 75(2) . . . . ?
C1 C10 C11 C20 -108.7(18) . . . . ?
C1 C10 C11A C12A 68(2) . . . . ?
C1 C10 C11A C20A -120.1(16) . . . . ?
C2 C1 C10 C9 3.4(6) . . . . ?
C2 C1 C10 C11 -173.5(10) . . . . ?
C2 C1 C10 C11A -161.8(9) . . . . ?
C2 C3 C4 C5 179.8(5) . . . . ?
C2 C3 C4 C9 2.4(7) . . . . ?
C3 C4 C5 C6 -178.1(5) . . . . ?
C3 C4 C9 C8 177.5(4) . . . . ?
C3 C4 C9 C10 -1.7(6) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C4 C9 C10 C1 -1.3(7) . . . . ?
C4 C9 C10 C11 175.9(9) . . . . ?
C4 C9 C10 C11A 163.8(9) . . . . ?
C5 C4 C9 C8 0.0(7) . . . . ?
C5 C4 C9 C10 -179.1(5) . . . . ?
C5 C6 C7 C8 1.0(11) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C7 C8 C9 C4 1.2(8) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . . ?
C8 C9 C10 C1 179.7(5) . . . . ?
C8 C9 C10 C11 -3.2(10) . . . . ?
C8 C9 C10 C11A -15.3(10) . . . . ?
C9 C4 C5 C6 -0.7(8) . . . . ?
C9 C10 C11 Ca1 130.5(5) . . . . ?
C9 C10 C11 C12 -101.6(17) . . . . ?
C9 C10 C11 C20 74(2) . . . . ?
C9 C10 C11A C12A -97.4(18) . . . . ?
C9 C10 C11A C20A 74.5(19) . . . . ?
C10 C1 C2 C3 -2.8(6) . . . . ?
C10 C11 C12 C13 -10(3) . . . . ?
C10 C11 C12 C17 171.5(15) . . . . ?
C10 C11 C20 Ca1 59.7(18) . . . . ?
C10 C11 C20 N2 15(3) . . . . ?
C10 C11 C20 C19 -166.8(16) . . . . ?
C10 C11A C12A C13A -8(3) . . . . ?
C10 C11A C12A C17A 170.2(15) . . . . ?
C10 C11A C20A N2A 18(3) . . . . ?
C10 C11A C20A C19A -167.8(15) . . . . ?
C21 N1 C1 C2 7.3(7) . . . . ?
C21 N1 C1 C10 -176.8(4) . . . . ?
C31 O1 C34 C33 -15.6(6) . . . . ?
C31 C32 C33 C34 -37.1(6) . . . . ?
C32 C33 C34 O1 32.9(6) . . . . ?
C34 O1 C31 C32 -8.8(5) . . . . ?
C35 O2 C38 C37 -14.9(8) . . . . ?
C35 O2 C38 C37A 13.3(10) . . . . ?
C35 C36 C37 C38 -38.0(12) . . . . ?
C35 C36A C37A C38 49.1(18) . . . . ?
C38 O2 C35 C36 -9.1(7) . . . . ?
C38 O2 C35 C36A 17.2(9) . . . . ?
C44 C45 C46 O4 -21(2) . . . . ?
C44 C45 C46A O4A 20(3) . . . . ?
C45 C44 C43 O4 -41(2) . . . . ?
C45 C44 C43A O4A 4(4) . . . . ?
O3 C39 C40 C41 -29.7(8) . . . . ?
N2 C26 C27 C28 -64.4(14) . . . . ?
N2 C26 C27 C29 177.6(14) . . . . ?
N2 C26 C27 C30 56.5(18) . . . . ?
C11 C12 C13 C14 -178.5(17) . . . . ?
C11 C12 C17 C16 178.1(16) . . . . ?
C11 C12 C17 C18 -3(2) . . . . ?
C12 C11 C20 Ca1 -125(2) . . . . ?
C12 C11 C20 N2 -170(2) . . . . ?
C12 C11 C20 C19 9(3) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C17 C18 C19 4.7(18) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
C13 C12 C17 C18 179.0(13) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C16 C17 C12 -1.2(19) . . . . ?
C15 C16 C17 C18 179.7(12) . . . . ?
C16 C17 C18 C19 -176.1(11) . . . . ?
C17 C12 C13 C14 0(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 Ca1 90.9(16) . . . . ?
C18 C19 C20 N2 171.8(16) . . . . ?
C18 C19 C20 C11 -7(2) . . . . ?
C20 N2 C26 C27 97.1(18) . . . . ?
C20 C11 C12 C13 173.9(19) . . . . ?
C20 C11 C12 C17 -4(3) . . . . ?
C26 N2 C20 Ca1 127.2(17) . . . . ?
C26 N2 C20 C11 -178.9(17) . . . . ?
C26 N2 C20 C19 3(3) . . . . ?
C39 O3 C42 C41 20.2(8) . . . . ?
C39 C40 C41 C42 42.3(9) . . . . ?
C40 C41 C42 O3 -38.3(8) . . . . ?
C42 O3 C39 C40 6.0(8) . . . . ?
C43 C44 C45 C46 37.0(19) . . . . ?
C43 O4 C46 C45 -4(3) . . . . ?
C46 O4 C43 C44 28(3) . . . . ?
O3A C39A C40A C41A -32(5) . . . . ?
N2A C26A C27A C28A 60.1(14) . . . . ?
N2A C26A C27A C29A 170.2(14) . . . . ?
N2A C26A C27A C30A -58.2(19) . . . . ?
C11A C12A C13A C14A -179.7(16) . . . . ?
C11A C12A C17A C16A -179.8(16) . . . . ?
C11A C12A C17A C18A -3(2) . . . . ?
C12A C11A C20A N2A -170.2(18) . . . . ?
C12A C11A C20A C19A 4(3) . . . . ?
C12A C13A C14A C15A 1(2) . . . . ?
C12A C17A C18A C19A 4.7(17) . . . . ?
C13A C12A C17A C16A -1(2) . . . . ?
C13A C12A C17A C18A 175.8(12) . . . . ?
C13A C14A C15A C16A -3.9(19) . . . . ?
C14A C15A C16A C17A 4(2) . . . . ?
C15A C16A C17A C12A -2(2) . . . . ?
C15A C16A C17A C18A -178.7(12) . . . . ?
C16A C17A C18A C19A -178.2(12) . . . . ?
C17A C12A C13A C14A 2(2) . . . . ?
C17A C18A C19A C20A -2.2(19) . . . . ?
C18A C19A C20A N2A 171.9(15) . . . . ?
C18A C19A C20A C11A -2(2) . . . . ?
C20A N2A C26A C27A 166.2(14) . . . . ?
C20A C11A C12A C13A 179.8(16) . . . . ?
C20A C11A C12A C17A -2(3) . . . . ?
C26A N2A C20A C11A -166.2(16) . . . . ?
C26A N2A C20A C19A 20(2) . . . . ?
C39A O3A C42A C41A 3(6) . . . . ?
C39A C40A C41A C42A 33(5) . . . . ?
C40A C41A C42A O3A -23(5) . . . . ?
C42A O3A C39A C40A 18(5) . . . . ?
C43A C44 C45 C46A -16(3) . . . . ?
C43A O4A C46A C45 -19(4) . . . . ?
C46A O4A C43A C44 10(5) . . . . ?

_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 0.000 -0.108 134.1 47.3 '2 ?'
2 0.000 0.500 0.843 177.6 54.7 '2 ?'
3 0.500 0.500 0.108 134.1 47.6 '2 ?'
4 0.500 0.000 0.157 177.6 55.0 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2016-09-01
_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 4.069
_oxdiff_exptl_absorpt_empirical_full_min 0.330
####################################################################### 
# 
# 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_hasj160726b
_database_code_depnum_ccdc_archive 'CCDC 2056451'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 Ca N2 O2, C7 H8'
_chemical_formula_sum            'C61 H58 Ca N2 O2'
_chemical_formula_weight         891.17
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C61H58CaN2O2
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.21280(10)
_cell_length_b                   15.60600(10)
_cell_length_c                   20.6921(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4912.53(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30472
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.5310
_cell_measurement_theta_min      3.5320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -8 -8 0.0752
0 -8 8 0.0692
-1 7 9 0.0647
4 5 -10 0.0548
-10 0 2 0.0388
-1 5 12 0.0635
0 0 13 0.0569
9 3 5 0.0480
10 1 0 0.0433
9 -2 -5 0.0465
9 2 -5 0.0428
6 0 -11 0.0436
8 -2 8 0.0495
-6 0 -10 0.0197
-7 0 -9 0.0215
9 -3 5 0.0562
-2 9 5 0.0697
-4 -2 12 0.0605
-5 -8 5 0.0764
2 -5 -11 0.0609
5 2 11 0.0529
3 0 -13 0.0434
-8 1 9 0.0477
5 5 10 0.0569
1 -7 9 0.0655
-10 1 -2 0.0239
-8 -2 -8 0.0273
0 7 -9 0.0628
3 9 4 0.0709
7 3 -9 0.0466
-4 -6 -9 0.0600
-9 -5 -2 0.0554

_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9872 -8.0109 -7.9828 0.0914 0.3618 0.9213
-0.0003 -7.9931 7.9961 0.1942 0.9638 -0.1050
-0.9872 7.0118 8.9823 -0.0671 -0.2413 -0.9345
3.9974 4.9905 -9.9878 0.2119 -0.8607 0.4185
-10.0013 0.0011 1.9889 -0.9658 0.2631 -0.2144
-0.9865 5.0147 11.9800 -0.0059 0.0361 -1.0243
0.0104 0.0146 12.9835 0.1641 0.4737 -0.8268
9.0091 3.0075 4.9990 0.9200 -0.2411 -0.3910
10.0037 1.0014 0.0078 0.9793 -0.2743 0.0367
8.9969 -2.0051 -4.9844 0.8521 -0.1853 0.4974
9.0003 1.9959 -4.9875 0.8055 -0.5215 0.2955
5.9929 -0.0117 -10.9809 0.4558 -0.5149 0.7519
8.0070 -1.9906 7.9983 0.9171 0.3074 -0.3381
-6.0097 -0.0120 -9.9925 -0.7208 -0.2502 0.5837
-7.0092 -0.0110 -8.9946 -0.8073 -0.1948 0.5114
9.0040 -2.9941 5.0037 0.9900 0.2631 -0.0881
-1.9890 9.0077 4.9849 -0.2400 -0.5362 -0.7897
-3.9932 -1.9875 11.9829 -0.2216 0.6814 -0.6971
-5.0041 -7.9970 4.9956 -0.3391 0.9496 0.0423
1.9876 -5.0134 -10.9804 0.1177 -0.0186 0.9694
5.0119 2.0135 10.9888 0.6110 0.1376 -0.7570
2.9905 -0.0143 -12.9810 0.1332 -0.5307 0.8529
-7.9943 1.0094 8.9810 -0.6909 0.3961 -0.6926
5.0136 5.0131 9.9877 0.5634 -0.1510 -0.8448
1.0016 -6.9916 8.9949 0.2943 0.8972 -0.2103
-10.0036 0.9968 -2.0068 -1.0279 0.0333 -0.0104
-8.0103 -2.0105 -7.9951 -0.8704 0.0288 0.5400
-0.0013 6.9917 -8.9941 -0.1952 -0.9162 0.2190
3.0116 9.0072 3.9905 0.2429 -0.6677 -0.6826
6.9973 2.9915 -8.9850 0.5451 -0.7132 0.4820
-4.0134 -6.0121 -8.9873 -0.4400 0.2524 0.8404
-9.0084 -5.0046 -2.0012 -0.8589 0.5185 0.3011

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.876
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  31.00   1.00    4.50    --  -41.69  38.00-180.00   95
  2  ω   -116.00 -10.00   1.00    4.50    --  -41.69 -77.00 -90.00  106
  3  ω    -68.00  28.00   1.00    4.50    --  -41.69  57.00 -60.00   96
  4  ω   -112.00 -15.00   1.00    4.50    --  -41.69 -57.00 150.00   97
  5  ω     19.00 114.00   1.00    4.50    --   41.69  38.00  90.00   95
  6  ω     61.00 178.00   1.00   18.00    --  106.00  15.00 150.00  117
  7  ω     75.00 178.00   1.00   18.00    --  106.00  77.00 -60.00  103
  8  ω     75.00 178.00   1.00   18.00    --  106.00  77.00-150.00  103
  9  ω     82.00 177.00   1.00   18.00    --  106.00  45.00  60.00   95
 10  ω     25.00 109.00   1.00   18.00    --  106.00 -94.00-120.00   84
 11  ω     35.00 130.00   1.00   18.00    --  106.00 -45.00-120.00   95
 12  ω     82.00 177.00   1.00   18.00    --  106.00  45.00 -90.00   95
 13  ω     26.00 151.00   1.00   18.00    --  106.00 -15.00 120.00  125
 14  ω   -112.00 -15.00   1.00    4.50    --  -41.69 -57.00   0.00   97
 15  ω   -116.00 -10.00   1.00    4.50    --  -41.69 -77.00  90.00  106
 16  ω     23.00  97.00   1.00    4.50    --   41.69-125.00-150.00   74
 17  ω      1.00  82.00   1.00    4.50    --   41.69 -99.00  30.00   81
 18  ω     78.00 176.00   1.00   18.00    --  106.00  61.00-180.00   98
 19  ω     25.00 109.00   1.00   18.00    --  106.00 -94.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0990624000
_diffrn_orient_matrix_UB_12      -0.0117275000
_diffrn_orient_matrix_UB_13      0.0125704000
_diffrn_orient_matrix_UB_21      -0.0190382000
_diffrn_orient_matrix_UB_22      -0.0839760000
_diffrn_orient_matrix_UB_23      0.0365930000
_diffrn_orient_matrix_UB_31      0.0087739000
_diffrn_orient_matrix_UB_32      -0.0505231000
_diffrn_orient_matrix_UB_33      -0.0636300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                9438
_reflns_number_total             9770
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 4014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9770
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.090
_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)+(0.0660P)²+0.3963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C54 \\sim O2-C54A \\sim O2-C51 \\sim O2-C51A
 with sigma of 0.02
 C52A-C53A \\sim C52-C53
 with sigma of 0.02
 C52A-C51A \\sim C52-C51 \\sim C53-C54 \\sim C53A-C54A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C51A \\sim C52A \\sim C53A
\\sim C54A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
4. Others
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C51A(H51C,H51D),
 C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
5.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_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
Ca1 Ca 0.36344(3) 0.42358(3) 0.38701(2) 0.02251(11) Uani 1 1 d . . . . .
O1 O 0.25465(11) 0.41513(11) 0.46630(8) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.32475(11) 0.54679(10) 0.33180(8) 0.0272(3) Uani 1 1 d D U . . .
N1 N 0.37962(11) 0.33282(11) 0.30145(8) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.47854(12) 0.43474(12) 0.45979(9) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.46854(13) 0.33693(12) 0.29341(10) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.51102(14) 0.35098(13) 0.23228(11) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.476344 0.351867 0.194100 0.026 Uiso 1 1 calc R U . . .
C3 C 0.59970(15) 0.36309(13) 0.22737(11) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.625089 0.372181 0.185990 0.029 Uiso 1 1 calc R U . . .
C4 C 0.65459(13) 0.36238(13) 0.28263(11) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.74693(15) 0.37432(14) 0.27799(12) 0.0272(5) Uani 1 1 d . . . . .
H5 H 0.772894 0.383973 0.236874 0.033 Uiso 1 1 calc R U . . .
C6 C 0.79902(15) 0.37212(15) 0.33183(13) 0.0309(5) Uani 1 1 d . . . . .
H6 H 0.860738 0.379909 0.328039 0.037 Uiso 1 1 calc R U . . .
C7 C 0.76068(14) 0.35824(15) 0.39302(13) 0.0300(5) Uani 1 1 d . . . . .
H7 H 0.796742 0.357998 0.430502 0.036 Uiso 1 1 calc R U . . .
C8 C 0.67157(14) 0.34504(14) 0.39901(11) 0.0251(5) Uani 1 1 d . . . . .
H8 H 0.647222 0.334997 0.440604 0.030 Uiso 1 1 calc R U . . .
C9 C 0.61514(13) 0.34614(13) 0.34403(11) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.52296(13) 0.33037(13) 0.34906(10) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.48922(13) 0.29523(14) 0.41250(11) 0.0215(4) Uani 1 1 d . . . . .
C12 C 0.48076(13) 0.20465(14) 0.41791(11) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.48969(14) 0.14859(15) 0.36431(13) 0.0274(5) Uani 1 1 d . . . . .
H13 H 0.502015 0.172154 0.322964 0.033 Uiso 1 1 calc R U . . .
C14 C 0.48110(16) 0.06135(15) 0.37032(14) 0.0328(5) Uani 1 1 d . . . . .
H14 H 0.486377 0.025945 0.333170 0.039 Uiso 1 1 calc R U . . .
C15 C 0.46451(16) 0.02385(15) 0.43108(16) 0.0370(6) Uani 1 1 d . . . . .
H15 H 0.458973 -0.036550 0.435096 0.044 Uiso 1 1 calc R U . . .
C16 C 0.45648(15) 0.07549(16) 0.48426(14) 0.0342(5) Uani 1 1 d . . . . .
H16 H 0.445377 0.050237 0.525226 0.041 Uiso 1 1 calc R U . . .
C17 C 0.46434(13) 0.16547(15) 0.47955(12) 0.0274(5) Uani 1 1 d . . . . .
C18 C 0.45919(14) 0.21942(16) 0.53425(12) 0.0289(5) Uani 1 1 d . . . . .
H18 H 0.449659 0.194579 0.575580 0.035 Uiso 1 1 calc R U . . .
C19 C 0.46752(14) 0.30594(16) 0.52935(11) 0.0272(5) Uani 1 1 d . . . . .
H19 H 0.464890 0.339608 0.567550 0.033 Uiso 1 1 calc R U . . .
C20 C 0.48019(13) 0.34826(14) 0.46815(11) 0.0230(4) Uani 1 1 d . . . . .
C21 C 0.32291(14) 0.33190(13) 0.24457(10) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.344650 0.375930 0.213303 0.025 Uiso 1 1 calc R U . . .
C22 C 0.32045(13) 0.24510(14) 0.21055(11) 0.0221(4) Uani 1 1 d . . . . .
C23 C 0.32971(16) 0.17009(15) 0.24625(11) 0.0279(5) Uani 1 1 d . . . . .
H23 H 0.338591 0.173387 0.291627 0.034 Uiso 1 1 calc R U . . .
C24 C 0.32616(18) 0.09072(16) 0.21649(13) 0.0337(5) Uani 1 1 d . . . . .
H24 H 0.333116 0.040018 0.241377 0.040 Uiso 1 1 calc R U . . .
C25 C 0.31239(17) 0.08519(16) 0.15012(12) 0.0317(5) Uani 1 1 d . . . . .
H25 H 0.309415 0.030790 0.129633 0.038 Uiso 1 1 calc R U . . .
C26 C 0.30308(16) 0.15924(16) 0.11424(12) 0.0304(5) Uani 1 1 d . . . . .
H26 H 0.293729 0.155846 0.068920 0.037 Uiso 1 1 calc R U . . .
C27 C 0.30736(15) 0.23878(15) 0.14437(11) 0.0253(4) Uani 1 1 d . . . . .
H27 H 0.301256 0.289443 0.119318 0.030 Uiso 1 1 calc R U . . .
C28 C 0.23177(13) 0.35833(14) 0.26785(11) 0.0229(4) Uani 1 1 d . . . . .
C29 C 0.18652(16) 0.42558(16) 0.23947(13) 0.0326(5) Uani 1 1 d . . . . .
H29 H 0.209892 0.452747 0.202150 0.039 Uiso 1 1 calc R U . . .
C30 C 0.10662(18) 0.45376(19) 0.26542(18) 0.0461(7) Uani 1 1 d . . . . .
H30 H 0.076671 0.500616 0.246069 0.055 Uiso 1 1 calc R U . . .
C31 C 0.07133(16) 0.4143(2) 0.31850(15) 0.0464(7) Uani 1 1 d . . . . .
H31 H 0.017281 0.433784 0.336157 0.056 Uiso 1 1 calc R U . . .
C32 C 0.11469(16) 0.3460(2) 0.34610(14) 0.0469(8) Uani 1 1 d . . . . .
H32 H 0.089910 0.317900 0.382507 0.056 Uiso 1 1 calc R U . . .
C33 C 0.19456(16) 0.3180(2) 0.32108(13) 0.0362(6) Uani 1 1 d . . . . .
H33 H 0.223906 0.270931 0.340574 0.043 Uiso 1 1 calc R U . . .
C34 C 0.47434(15) 0.48921(15) 0.51693(11) 0.0275(5) Uani 1 1 d . . . . .
H34 H 0.427303 0.466557 0.546046 0.033 Uiso 1 1 calc R U . . .
C35 C 0.56107(16) 0.49004(16) 0.55449(12) 0.0287(5) Uani 1 1 d . . . . .
C36 C 0.63998(16) 0.49916(16) 0.52163(12) 0.0315(5) Uani 1 1 d . . . . .
H36 H 0.639463 0.506401 0.476048 0.038 Uiso 1 1 calc R U . . .
C37 C 0.72000(18) 0.4979(2) 0.55437(15) 0.0405(6) Uani 1 1 d . . . . .
H37 H 0.773417 0.504539 0.531118 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7217(2) 0.4870(2) 0.62056(16) 0.0479(7) Uani 1 1 d . . . . .
H38 H 0.776203 0.484648 0.642936 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6435(2) 0.4795(3) 0.65392(14) 0.0570(9) Uani 1 1 d . . . . .
H39 H 0.644097 0.472950 0.699560 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5635(2) 0.4815(2) 0.62091(14) 0.0466(7) Uani 1 1 d . . . . .
H40 H 0.510027 0.476873 0.644416 0.056 Uiso 1 1 calc R U . . .
C41 C 0.44877(14) 0.57947(15) 0.49622(12) 0.0276(5) Uani 1 1 d . . . . .
C42 C 0.47495(15) 0.61264(16) 0.43691(12) 0.0298(5) Uani 1 1 d . . . . .
H42 H 0.508693 0.578157 0.408347 0.036 Uiso 1 1 calc R U . . .
C43 C 0.45240(18) 0.69575(17) 0.41879(14) 0.0366(6) Uani 1 1 d . . . . .
H43 H 0.471829 0.717799 0.378445 0.044 Uiso 1 1 calc R U . . .
C44 C 0.40185(19) 0.74639(18) 0.45922(16) 0.0424(7) Uani 1 1 d . . . . .
H44 H 0.385303 0.802565 0.446380 0.051 Uiso 1 1 calc R U . . .
C45 C 0.37567(17) 0.71438(17) 0.51848(16) 0.0423(7) Uani 1 1 d . . . . .
H45 H 0.341526 0.748945 0.546729 0.051 Uiso 1 1 calc R U . . .
C46 C 0.39904(16) 0.63211(18) 0.53681(14) 0.0358(6) Uani 1 1 d . . . . .
H46 H 0.380909 0.611065 0.577775 0.043 Uiso 1 1 calc R U . . .
C47 C 0.23105(17) 0.33830(16) 0.50151(12) 0.0329(5) Uani 1 1 d . . . . .
H47A H 0.276327 0.293378 0.495750 0.039 Uiso 1 1 calc R U . . .
H47B H 0.173810 0.315752 0.486390 0.039 Uiso 1 1 calc R U . . .
C48 C 0.22543(18) 0.36568(18) 0.57200(13) 0.0360(5) Uani 1 1 d . . . . .
H48A H 0.279777 0.350067 0.595547 0.043 Uiso 1 1 calc R U . . .
H48B H 0.174618 0.338303 0.593615 0.043 Uiso 1 1 calc R U . . .
C49 C 0.21411(18) 0.46262(19) 0.56950(13) 0.0382(6) Uani 1 1 d . . . . .
H49A H 0.160060 0.480384 0.592541 0.046 Uiso 1 1 calc R U . . .
H49B H 0.265188 0.491909 0.589271 0.046 Uiso 1 1 calc R U . . .
C50 C 0.20763(18) 0.48327(17) 0.49831(14) 0.0359(6) Uani 1 1 d . . . . .
H50A H 0.145459 0.484656 0.484202 0.043 Uiso 1 1 calc R U . . .
H50B H 0.234914 0.539478 0.488845 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2568(3) 0.6070(3) 0.3526(2) 0.0286(10) Uani 0.858(11) 1 d D U P A 1
H51A H 0.269620 0.628557 0.396619 0.034 Uiso 0.858(11) 1 calc R U P A 1
H51B H 0.198501 0.578779 0.353014 0.034 Uiso 0.858(11) 1 calc R U P A 1
C52 C 0.2581(2) 0.6800(2) 0.3040(2) 0.0355(10) Uani 0.858(11) 1 d D U P A 1
H52A H 0.294330 0.728328 0.319892 0.043 Uiso 0.858(11) 1 calc R U P A 1
H52B H 0.197923 0.700873 0.294997 0.043 Uiso 0.858(11) 1 calc R U P A 1
C53 C 0.2989(3) 0.6394(3) 0.24420(19) 0.0327(9) Uani 0.858(11) 1 d D U P A 1
H53A H 0.254461 0.607908 0.218543 0.039 Uiso 0.858(11) 1 calc R U P A 1
H53B H 0.327435 0.682971 0.216460 0.039 Uiso 0.858(11) 1 calc R U P A 1
C54 C 0.3652(5) 0.5796(4) 0.2733(3) 0.0306(11) Uani 0.858(11) 1 d D U P A 1
H54A H 0.378802 0.532212 0.243075 0.037 Uiso 0.858(11) 1 calc R U P A 1
H54B H 0.420296 0.610467 0.283518 0.037 Uiso 0.858(11) 1 calc R U P A 1
C51A C 0.248(2) 0.601(2) 0.3366(14) 0.037(5) Uani 0.142(11) 1 d D U P A 2
H51C H 0.252981 0.639740 0.374382 0.045 Uiso 0.142(11) 1 calc R U P A 2
H51D H 0.194247 0.565739 0.341901 0.045 Uiso 0.142(11) 1 calc R U P A 2
C52A C 0.2428(13) 0.6519(15) 0.2758(12) 0.033(4) Uani 0.142(11) 1 d D U P A 2
H52C H 0.226298 0.712080 0.284685 0.040 Uiso 0.142(11) 1 calc R U P A 2
H52D H 0.199598 0.626731 0.245387 0.040 Uiso 0.142(11) 1 calc R U P A 2
C53A C 0.3342(17) 0.6461(19) 0.2492(15) 0.038(5) Uani 0.142(11) 1 d D U P A 2
H53C H 0.332515 0.645808 0.201419 0.046 Uiso 0.142(11) 1 calc R U P A 2
H53D H 0.369129 0.696226 0.263481 0.046 Uiso 0.142(11) 1 calc R U P A 2
C54A C 0.375(4) 0.565(3) 0.274(2) 0.032(5) Uani 0.142(11) 1 d D U P A 2
H54C H 0.369431 0.518418 0.241550 0.038 Uiso 0.142(11) 1 calc R U P A 2
H54D H 0.438179 0.573793 0.283708 0.038 Uiso 0.142(11) 1 calc R U P A 2
C55 C 0.55690(19) 0.7878(2) 0.59778(16) 0.0462(7) Uani 1 1 d . . . . .
C56 C 0.5346(2) 0.7371(2) 0.65158(19) 0.0555(9) Uani 1 1 d . . . . .
H56 H 0.564875 0.684892 0.659402 0.067 Uiso 1 1 calc R U . . .
C57 C 0.4686(3) 0.7635(3) 0.69309(18) 0.0627(10) Uani 1 1 d . . . . .
H57 H 0.454350 0.729273 0.729581 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4235(2) 0.8383(3) 0.6824(2) 0.0619(10) Uani 1 1 d . . . . .
H58 H 0.377426 0.855074 0.710614 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4454(2) 0.8881(2) 0.6309(2) 0.0561(9) Uani 1 1 d . . . . .
H59 H 0.414905 0.940209 0.623200 0.067 Uiso 1 1 calc R U . . .
C60 C 0.5120(2) 0.8629(2) 0.59008(16) 0.0465(7) Uani 1 1 d . . . . .
H60 H 0.527330 0.899222 0.555034 0.056 Uiso 1 1 calc R U . . .
C61 C 0.6224(2) 0.7583(3) 0.5496(2) 0.0754(13) Uani 1 1 d . . . . .
H61A H 0.671416 0.730210 0.571883 0.113 Uiso 1 1 calc R U . . .
H61B H 0.644511 0.807607 0.525161 0.113 Uiso 1 1 calc R U . . .
H61C H 0.594654 0.717583 0.519865 0.113 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.3342(16) . ?
Ca1 O2 2.3127(16) . ?
Ca1 N1 2.2807(18) . ?
Ca1 N2 2.3161(18) . ?
O1 C47 1.448(3) . ?
O1 C50 1.443(3) . ?
O2 C51 1.462(4) . ?
O2 C54 1.451(5) . ?
O2 C51A 1.45(2) . ?
O2 C54A 1.46(2) . ?
N1 C1 1.364(3) . ?
N1 C21 1.459(3) . ?
N2 C20 1.361(3) . ?
N2 C34 1.458(3) . ?
C1 C2 1.437(3) . ?
C1 C10 1.422(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(3) . ?
C4 C5 1.420(3) . ?
C4 C9 1.428(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(3) . ?
C9 C10 1.428(3) . ?
C10 C11 1.512(3) . ?
C11 C12 1.424(3) . ?
C11 C20 1.425(3) . ?
C12 C13 1.419(3) . ?
C12 C17 1.436(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.413(3) . ?
C17 C18 1.413(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.441(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.527(3) . ?
C21 C28 1.525(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 C33 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(4) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.531(3) . ?
C34 C41 1.523(4) . ?
C35 C36 1.387(3) . ?
C35 C40 1.381(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(4) . ?
C41 C46 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.522(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.524(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.511(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.520(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.523(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.501(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.49(2) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.50(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.50(2) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 C56 1.407(5) . ?
C55 C60 1.365(5) . ?
C55 C61 1.483(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.372(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.360(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(5) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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
O2 Ca1 O1 102.34(6) . . ?
O2 Ca1 N2 116.82(6) . . ?
N1 Ca1 O1 125.95(6) . . ?
N1 Ca1 O2 99.22(6) . . ?
N1 Ca1 N2 118.03(6) . . ?
N2 Ca1 O1 94.78(6) . . ?
C47 O1 Ca1 125.18(14) . . ?
C50 O1 Ca1 129.24(15) . . ?
C50 O1 C47 104.85(18) . . ?
C51 O2 Ca1 124.6(2) . . ?
C54 O2 Ca1 126.7(2) . . ?
C54 O2 C51 108.6(3) . . ?
C51A O2 Ca1 131.1(13) . . ?
C51A O2 C54A 111.5(18) . . ?
C54A O2 Ca1 116.0(13) . . ?
C1 N1 Ca1 99.93(13) . . ?
C1 N1 C21 119.23(17) . . ?
C21 N1 Ca1 124.64(13) . . ?
C20 N2 Ca1 91.27(13) . . ?
C20 N2 C34 118.43(19) . . ?
C34 N2 Ca1 122.56(14) . . ?
N1 C1 C2 124.07(19) . . ?
N1 C1 C10 118.37(19) . . ?
C10 C1 C2 117.51(18) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 C9 118.17(19) . . ?
C5 C4 C9 119.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.34(19) . . ?
C8 C9 C10 122.1(2) . . ?
C10 C9 C4 120.56(19) . . ?
C1 C10 C9 120.03(19) . . ?
C1 C10 C11 122.10(18) . . ?
C9 C10 C11 117.34(18) . . ?
C12 C11 C10 117.3(2) . . ?
C12 C11 C20 120.3(2) . . ?
C20 C11 C10 121.57(19) . . ?
C11 C12 C17 120.5(2) . . ?
C13 C12 C11 122.8(2) . . ?
C13 C12 C17 116.6(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(2) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 C18 122.2(2) . . ?
C18 C17 C12 117.9(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(2) . . ?
C20 C19 H19 118.9 . . ?
N2 C20 C11 118.4(2) . . ?
N2 C20 C19 124.3(2) . . ?
C11 C20 C19 117.2(2) . . ?
N1 C21 H21 108.6 . . ?
N1 C21 C22 113.26(17) . . ?
N1 C21 C28 106.26(17) . . ?
C22 C21 H21 108.6 . . ?
C28 C21 H21 108.6 . . ?
C28 C21 C22 111.30(17) . . ?
C23 C22 C21 119.9(2) . . ?
C27 C22 C21 121.4(2) . . ?
C27 C22 C23 118.6(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.8(2) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C21 121.5(2) . . ?
C29 C28 C33 118.5(2) . . ?
C33 C28 C21 119.9(2) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.6(3) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N2 C34 H34 108.3 . . ?
N2 C34 C35 112.26(19) . . ?
N2 C34 C41 108.80(19) . . ?
C35 C34 H34 108.3 . . ?
C41 C34 H34 108.3 . . ?
C41 C34 C35 110.81(18) . . ?
C36 C35 C34 119.9(2) . . ?
C40 C35 C34 121.8(2) . . ?
C40 C35 C36 118.3(2) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.8(3) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C34 121.3(2) . . ?
C42 C41 C46 117.8(2) . . ?
C46 C41 C34 120.9(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 119.4 . . ?
O1 C47 H47A 110.7 . . ?
O1 C47 H47B 110.7 . . ?
O1 C47 C48 105.3(2) . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
C47 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C47 C48 C49 104.6(2) . . ?
H48A C48 H48B 108.9 . . ?
C49 C48 H48A 110.8 . . ?
C49 C48 H48B 110.8 . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 C48 104.6(2) . . ?
C50 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
O1 C50 C49 105.0(2) . . ?
O1 C50 H50A 110.8 . . ?
O1 C50 H50B 110.8 . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
H50A C50 H50B 108.8 . . ?
O2 C51 H51A 110.5 . . ?
O2 C51 H51B 110.5 . . ?
O2 C51 C52 106.1(3) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C51 C52 C53 103.4(3) . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C52 C53 H53A 111.4 . . ?
C52 C53 H53B 111.4 . . ?
H53A C53 H53B 109.3 . . ?
C54 C53 C52 101.9(3) . . ?
C54 C53 H53A 111.4 . . ?
C54 C53 H53B 111.4 . . ?
O2 C54 C53 105.6(4) . . ?
O2 C54 H54A 110.6 . . ?
O2 C54 H54B 110.6 . . ?
C53 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
O2 C51A H51C 110.3 . . ?
O2 C51A H51D 110.3 . . ?
O2 C51A C52A 107.1(17) . . ?
H51C C51A H51D 108.5 . . ?
C52A C51A H51C 110.3 . . ?
C52A C51A H51D 110.3 . . ?
C51A C52A H52C 111.1 . . ?
C51A C52A H52D 111.1 . . ?
C51A C52A C53A 103(2) . . ?
H52C C52A H52D 109.1 . . ?
C53A C52A H52C 111.1 . . ?
C53A C52A H52D 111.1 . . ?
C52A C53A H53C 110.0 . . ?
C52A C53A H53D 110.0 . . ?
H53C C53A H53D 108.4 . . ?
C54A C53A C52A 108(2) . . ?
C54A C53A H53C 110.0 . . ?
C54A C53A H53D 110.0 . . ?
O2 C54A C53A 103(2) . . ?
O2 C54A H54C 111.2 . . ?
O2 C54A H54D 111.2 . . ?
C53A C54A H54C 111.2 . . ?
C53A C54A H54D 111.2 . . ?
H54C C54A H54D 109.1 . . ?
C56 C55 C61 121.3(4) . . ?
C60 C55 C56 117.0(3) . . ?
C60 C55 C61 121.6(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(3) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 122.8(3) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 C47 C48 133.78(17) . . . . ?
Ca1 O1 C50 C49 -130.68(18) . . . . ?
Ca1 O2 C51 C52 176.7(2) . . . . ?
Ca1 O2 C54 C53 160.0(3) . . . . ?
Ca1 O2 C51A C52A -160.7(15) . . . . ?
Ca1 O2 C54A C53A 179(3) . . . . ?
Ca1 N1 C1 C2 -131.48(18) . . . . ?
Ca1 N1 C1 C10 45.91(19) . . . . ?
Ca1 N1 C21 C22 -154.40(13) . . . . ?
Ca1 N1 C21 C28 -31.9(2) . . . . ?
Ca1 N2 C20 C11 54.82(18) . . . . ?
Ca1 N2 C20 C19 -120.84(19) . . . . ?
Ca1 N2 C34 C35 -176.02(14) . . . . ?
Ca1 N2 C34 C41 -53.0(2) . . . . ?
O1 C47 C48 C49 19.9(3) . . . . ?
O2 C51 C52 C53 23.2(4) . . . . ?
O2 C51A C52A C53A -19(3) . . . . ?
N1 C1 C2 C3 173.4(2) . . . . ?
N1 C1 C10 C9 -171.35(18) . . . . ?
N1 C1 C10 C11 17.3(3) . . . . ?
N1 C21 C22 C23 31.8(3) . . . . ?
N1 C21 C22 C27 -149.5(2) . . . . ?
N1 C21 C28 C29 126.0(2) . . . . ?
N1 C21 C28 C33 -50.1(3) . . . . ?
N2 C34 C35 C36 45.3(3) . . . . ?
N2 C34 C35 C40 -134.4(3) . . . . ?
N2 C34 C41 C42 -32.9(3) . . . . ?
N2 C34 C41 C46 148.0(2) . . . . ?
C1 N1 C21 C22 76.8(2) . . . . ?
C1 N1 C21 C28 -160.69(17) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C10 C11 C12 77.6(3) . . . . ?
C1 C10 C11 C20 -112.7(2) . . . . ?
C2 C1 C10 C9 6.2(3) . . . . ?
C2 C1 C10 C11 -165.17(19) . . . . ?
C2 C3 C4 C5 179.6(2) . . . . ?
C2 C3 C4 C9 1.8(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
C3 C4 C9 C8 179.53(19) . . . . ?
C3 C4 C9 C10 0.5(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C9 C10 C1 -4.6(3) . . . . ?
C4 C9 C10 C11 167.18(19) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
C5 C4 C9 C10 -177.30(19) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C7 C8 C9 C4 -0.6(3) . . . . ?
C7 C8 C9 C10 178.3(2) . . . . ?
C8 C9 C10 C1 176.44(19) . . . . ?
C8 C9 C10 C11 -11.8(3) . . . . ?
C9 C4 C5 C6 -1.2(3) . . . . ?
C9 C10 C11 C12 -94.0(2) . . . . ?
C9 C10 C11 C20 75.7(3) . . . . ?
C10 C1 C2 C3 -4.0(3) . . . . ?
C10 C11 C12 C13 -9.7(3) . . . . ?
C10 C11 C12 C17 168.90(18) . . . . ?
C10 C11 C20 N2 18.1(3) . . . . ?
C10 C11 C20 C19 -165.90(18) . . . . ?
C11 C12 C13 C14 -179.8(2) . . . . ?
C11 C12 C17 C16 -179.72(19) . . . . ?
C11 C12 C17 C18 -1.6(3) . . . . ?
C12 C11 C20 N2 -172.48(18) . . . . ?
C12 C11 C20 C19 3.5(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C12 C17 C18 C19 1.4(3) . . . . ?
C13 C12 C17 C16 -1.0(3) . . . . ?
C13 C12 C17 C18 177.14(19) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C15 C16 C17 C18 -177.8(2) . . . . ?
C16 C17 C18 C19 179.5(2) . . . . ?
C17 C12 C13 C14 1.5(3) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 N2 171.9(2) . . . . ?
C18 C19 C20 C11 -3.8(3) . . . . ?
C20 N2 C34 C35 71.9(2) . . . . ?
C20 N2 C34 C41 -165.06(18) . . . . ?
C20 C11 C12 C13 -179.54(19) . . . . ?
C20 C11 C12 C17 -0.9(3) . . . . ?
C21 N1 C1 C2 7.9(3) . . . . ?
C21 N1 C1 C10 -174.70(17) . . . . ?
C21 C22 C23 C24 178.9(2) . . . . ?
C21 C22 C27 C26 -178.4(2) . . . . ?
C21 C28 C29 C30 -174.1(2) . . . . ?
C21 C28 C33 C32 174.8(2) . . . . ?
C22 C21 C28 C29 -110.2(2) . . . . ?
C22 C21 C28 C33 73.7(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C22 C27 C26 0.4(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 C22 C23 C24 0.1(3) . . . . ?
C28 C21 C22 C23 -87.9(2) . . . . ?
C28 C21 C22 C27 90.8(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C29 C28 C33 C32 -1.5(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C33 C28 C29 C30 2.1(4) . . . . ?
C34 N2 C20 C11 -176.57(18) . . . . ?
C34 N2 C20 C19 7.8(3) . . . . ?
C34 C35 C36 C37 -178.3(2) . . . . ?
C34 C35 C40 C39 177.8(3) . . . . ?
C34 C41 C42 C43 -179.0(2) . . . . ?
C34 C41 C46 C45 179.8(2) . . . . ?
C35 C34 C41 C42 91.0(3) . . . . ?
C35 C34 C41 C46 -88.2(3) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C35 C40 C39 -1.9(5) . . . . ?
C36 C37 C38 C39 -1.6(5) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C39 C40 C35 0.7(5) . . . . ?
C40 C35 C36 C37 1.4(4) . . . . ?
C41 C34 C35 C36 -76.5(3) . . . . ?
C41 C34 C35 C40 103.8(3) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C42 C41 C46 C45 0.7(4) . . . . ?
C42 C43 C44 C45 1.5(4) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C41 -0.4(4) . . . . ?
C46 C41 C42 C43 0.2(3) . . . . ?
C47 O1 C50 C49 39.8(2) . . . . ?
C47 C48 C49 C50 3.8(3) . . . . ?
C48 C49 C50 O1 -26.4(3) . . . . ?
C50 O1 C47 C48 -37.2(2) . . . . ?
C51 O2 C54 C53 -22.6(7) . . . . ?
C51 C52 C53 C54 -35.9(5) . . . . ?
C52 C53 C54 O2 36.3(6) . . . . ?
C54 O2 C51 C52 -0.8(6) . . . . ?
C51A O2 C54A C53A 11(5) . . . . ?
C51A C52A C53A C54A 26(4) . . . . ?
C52A C53A C54A O2 -23(5) . . . . ?
C54A O2 C51A C52A 5(4) . . . . ?
C55 C56 C57 C58 0.6(5) . . . . ?
C56 C55 C60 C59 -2.3(4) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
C57 C58 C59 C60 0.4(5) . . . . ?
C58 C59 C60 C55 1.5(5) . . . . ?
C60 C55 C56 C57 1.2(4) . . . . ?
C61 C55 C56 C57 -175.2(3) . . . . ?
C61 C55 C60 C59 174.1(3) . . . . ?

_olex2_date_sample_data_collection 2016-07-26
_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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_hasj160712b
_database_code_depnum_ccdc_archive 'CCDC 2056450'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H62 Ca N2 O3, 4(C4 H8 O)'
_chemical_formula_sum            'C78 H94 Ca N2 O7'
_chemical_formula_weight         1211.63
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H94CaN2O7
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.46322(13)
_cell_length_b                   18.50990(18)
_cell_length_c                   31.3065(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6642.71(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24295
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.2890
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 2 -12 0.1336
0 11 -9 0.0523
0 12 3 0.0617
-6 -8 3 0.1200
-6 -3 9 0.1496
0 0 -20 0.0565
-7 1 -4 0.1667
7 -1 2 0.1477
3 -8 13 0.0995
0 -7 17 0.0679
-6 7 -2 0.1594
-1 -6 17 0.0755
-1 8 -16 0.0608
1 6 -17 0.0656
7 -4 -7 0.1507
0 12 -5 0.0562
0 -12 5 0.0591
4 10 3 0.1097
0 10 10 0.0675
-1 -11 -9 0.0591
0 -10 -10 0.0516
0 -6 -18 0.0539
0 0 20 0.0740
-7 -3 3 0.1565
-6 1 12 0.1582
-1 6 18 0.0703
1 6 17 0.0784
-4 -9 8 0.0987
0 -12 -1 0.0583
-6 -5 -5 0.1388
-1 -6 -17 0.0630

_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9906 1.9989 -11.9930 -0.0443 -0.2552 0.9780
-0.0061 10.9992 -9.0129 -0.5854 -0.8112 0.1849
-0.0035 12.0011 2.9834 -0.1470 -0.9822 -0.1814
-5.9907 -8.0006 3.0028 -0.1698 0.8032 -0.6632
-5.9909 -2.9994 8.9949 -0.0489 0.3579 -0.8807
-0.0050 -0.0030 -19.9960 -0.7671 0.1517 0.5977
-6.9946 0.9988 -4.0090 -0.7115 0.1678 -0.6285
6.9941 -0.9991 2.0094 0.6348 -0.1526 0.6883
3.0032 -7.9982 13.0117 0.9031 0.4478 -0.0100
0.0067 -6.9978 17.0059 0.8049 0.4307 -0.4545
-5.9972 6.9995 -2.0162 -0.6892 -0.3582 -0.6284
-0.9927 -5.9979 17.0034 0.7064 0.3818 -0.5680
-1.0058 7.9979 -16.0087 -0.8650 -0.4872 0.3112
0.9927 5.9979 -17.0034 -0.7064 -0.3818 0.5680
6.9929 -4.0006 -6.9848 0.3551 0.1555 0.9802
-0.0054 11.9999 -5.0150 -0.4539 -0.9215 0.0577
0.0054 -11.9999 5.0150 0.4539 0.9215 -0.0577
3.9934 10.0014 2.9909 0.2031 -0.9465 0.2570
-0.0010 10.0020 9.9847 0.1651 -0.8754 -0.3753
-0.9974 -11.0020 -8.9848 -0.1815 0.9788 0.2472
0.0010 -10.0020 -9.9847 -0.1651 0.8754 0.3753
-0.0024 -6.0030 -17.9884 -0.5593 0.6162 0.5838
0.0050 0.0030 19.9960 0.7671 -0.1517 -0.5977
-6.9915 -3.0004 2.9949 -0.3556 0.4345 -0.8071
-5.9916 1.0012 11.9890 -0.0212 0.0153 -1.0009
-0.9967 6.0029 17.9872 0.4827 -0.5852 -0.6895
1.0012 6.0030 16.9898 0.5976 -0.6397 -0.4481
-3.9910 -8.9997 8.0055 0.1970 0.7831 -0.5934
0.0040 -12.0008 -0.9838 0.2237 0.9670 0.1216
-5.9937 -5.0016 -4.9996 -0.5422 0.6240 -0.4470
-1.0012 -6.0030 -16.9898 -0.5976 0.6397 0.4481

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.489
_diffrn_reflns_theta_min         4.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -26.00   1.00    3.00    --  -41.69 125.00-150.00   70
  2  ω   -106.00 -26.00   1.00    3.00    --  -41.69 -38.00 -90.00   80
  3  ω   -105.00 -66.00   1.00    3.00    --  -41.69 -38.00   0.00   39
  4  ω   -114.00 -19.00   1.00    3.00    --  -41.69 -38.00  90.00   95
  5  ω   -104.00 -19.00   1.00    3.00    --  -41.69 -38.00-180.00   85
  6  ω     55.00 121.00   1.00   12.00    --  106.00-125.00 -60.00   66
  7  ω     39.00 126.00   1.00   12.00    --  106.00 -30.00-180.00   87
  8  ω     46.00 137.00   1.00   12.00    --  106.00 -77.00 -90.00   91
  9  ω     41.00 134.00   1.00   12.00    --  106.00 -61.00  90.00   93
 10  ω     53.00 121.00   1.00   12.00    --  106.00-125.00 120.00   68
 11  ω     34.00 128.00   1.00   12.00    --  106.00 -30.00   0.00   94
 12  ω     36.00 122.00   1.00   12.00    --  106.00 -30.00 -90.00   86
 13  ω     29.00 150.00   1.00   12.00    --  106.00 -15.00  90.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0766334000
_diffrn_orient_matrix_UB_12      -0.0217617000
_diffrn_orient_matrix_UB_13      0.0383446000
_diffrn_orient_matrix_UB_21      -0.0310648000
_diffrn_orient_matrix_UB_22      -0.0799672000
_diffrn_orient_matrix_UB_23      -0.0075666000
_diffrn_orient_matrix_UB_31      0.1059113000
_diffrn_orient_matrix_UB_32      -0.0076437000
_diffrn_orient_matrix_UB_33      -0.0299155000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                12662
_reflns_number_total             13199
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 5298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         13199
_refine_ls_number_restraints     1640
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.145
_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)+(0.0777P)²+2.1806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O3-C59 \\sim O3-C62 \\sim O6-C74 \\sim O6-C71 \\sim O5-C70 \\sim O5-C67 \\sim
O7A-C78A \\sim O7A-C75A ~
 O4-C63 \\sim O4-C66 \\sim O4A-C63A \\sim O4A-C66A \\sim O5A-C67A \\sim
O5A-C70A \\sim O7-C75 \\sim O7-C78
 \\sim O6A-C71A \\sim O6A-C74A
 with sigma of 0.02
 C70A-C68A \\sim C67A-C69A \\sim C66A-C64A \\sim C65A-C63A \\sim C76-C78 \\sim
C75-C77 \\sim C74A-C72A
 \\sim C71A-C73A
 with sigma of 0.02
 C60A-C59 \\sim C60-C59 \\sim C62-C61A \\sim C62-C61 \\sim C72A-C71A \\sim
C73A-C74A \\sim C72-C71 ~
 C73-C74 \\sim C69-C70 \\sim C69A-C70A \\sim C68A-C67A \\sim C68-C67 \\sim
C65-C66 \\sim C64-C63 \\sim C65A-
 C66A \\sim C63A-C64A \\sim C75A-C76A \\sim C75-C76 \\sim C77-C78 \\sim
C77A-C78A
 with sigma of 0.02
 C61-C60 \\sim C61A-C60A \\sim C73A-C72A \\sim C72-C73 \\sim C68-C69 \\sim
C68A-C69A \\sim C76-C77 ~
 C76A-C77A \\sim C65A-C64A \\sim C64-C65
 with sigma of 0.02
 C61A-C59 \\sim C59-C61 \\sim C60-C62 \\sim C62-C60A \\sim C74-C72 \\sim
C73-C71 \\sim C78A-C76A ~
 C75A-C77A \\sim C63-C65 \\sim C64-C66 \\sim C70-C68 \\sim C67-C69 \\sim
C70A-C68A \\sim C67A-C69A ~
 C71A-C73A \\sim C72A-C74A \\sim C78-C76 \\sim C75-C77 \\sim C63A-C65A \\sim
C66A-C64A
 with sigma of 0.02
 C59-C62 \\sim C75-C78 \\sim C75A-C78A \\sim C71-C74 \\sim C74A-C71A \\sim
C66-C63 \\sim C63A-C66A ~
 C67A-C70A \\sim C67-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim C67 \\sim C68 \\sim C70 \\sim O5A \\sim C67A \\sim C68A \\sim C69A
\\sim C70A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
O4 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim O4A \\sim C63A \\sim C64A
\\sim C65A \\sim C66A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
O7 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim O7A \\sim C75A \\sim C76A
\\sim C77A \\sim C78A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
O6 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim O6A \\sim C71A \\sim C72A
\\sim C73A \\sim C74A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
4. Others
 Sof(O6A)=Sof(C71A)=Sof(H71c)=Sof(H71d)=Sof(C72A)=Sof(H72c)=Sof(H72d)=
 Sof(C73A)=Sof(H73c)=Sof(H73d)=Sof(C74A)=Sof(H74c)=Sof(H74d)=1-FVAR(1)
 Sof(O6)=Sof(C71)=Sof(H71a)=Sof(H71b)=Sof(C72)=Sof(H72a)=Sof(H72b)=Sof(C73)=
 Sof(H73a)=Sof(H73b)=Sof(C74)=Sof(H74a)=Sof(H74b)=FVAR(1)
 Sof(O5A)=Sof(C67A)=Sof(H67c)=Sof(H67d)=Sof(C68A)=Sof(H68c)=Sof(H68d)=
 Sof(C69A)=Sof(H69c)=Sof(H69d)=Sof(C70A)=Sof(H70c)=Sof(H70d)=1-FVAR(2)
 Sof(O5)=Sof(C67)=Sof(H67a)=Sof(H67b)=Sof(C68)=Sof(H68a)=Sof(H68b)=Sof(C69)=
 Sof(H69a)=Sof(H69b)=Sof(C70)=Sof(H70a)=Sof(H70b)=FVAR(2)
 Sof(O4A)=Sof(C63A)=Sof(H63c)=Sof(H63d)=Sof(C64A)=Sof(H64c)=Sof(H64d)=
 Sof(C65A)=Sof(H65c)=Sof(H65d)=Sof(C66A)=Sof(H66c)=Sof(H66d)=1-FVAR(3)
 Sof(O4)=Sof(C63)=Sof(H63a)=Sof(H63b)=Sof(C64)=Sof(H64a)=Sof(H64b)=Sof(C65)=
 Sof(H65a)=Sof(H65b)=Sof(C66)=Sof(H66a)=Sof(H66b)=FVAR(3)
 Sof(H59c)=Sof(H59d)=Sof(H62c)=Sof(H62d)=Sof(C60A)=Sof(H60c)=Sof(H60d)=
 Sof(C61A)=Sof(H61c)=Sof(H61d)=1-FVAR(4)
 Sof(H59a)=Sof(H59b)=Sof(H62a)=Sof(H62b)=Sof(C60)=Sof(H60a)=Sof(H60b)=Sof(C61)=
 Sof(H61a)=Sof(H61b)=FVAR(4)
 Sof(O7A)=Sof(C75A)=Sof(H75c)=Sof(H75d)=Sof(C76A)=Sof(H76c)=Sof(H76d)=
 Sof(C77A)=Sof(H77c)=Sof(H77d)=Sof(C78A)=Sof(H78c)=Sof(H78d)=1-FVAR(5)
 Sof(O7)=Sof(C75)=Sof(H75a)=Sof(H75b)=Sof(C76)=Sof(H76a)=Sof(H76b)=Sof(C77)=
 Sof(H77a)=Sof(H77b)=Sof(C78)=Sof(H78a)=Sof(H78b)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C36(H36)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C29(H29a,H29b), C43(H43a,H43b), C44(H44a,H44b), C51(H51a,
 H51b), C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b),
 C56(H56a,H56b), C57(H57a,H57b), C58(H58a,H58b), C59(H59a,H59b), C59(H59c,H59d),
  C62(H62a,H62b), C62(H62c,H62d), C60(H60a,H60b), C61(H61a,H61b), C60A(H60c,
 H60d), C61A(H61c,H61d), C63(H63a,H63b), C64(H64a,H64b), C65(H65a,H65b),
 C66(H66a,H66b), C63A(H63c,H63d), C64A(H64c,H64d), C65A(H65c,H65d), C66A(H66c,
 H66d), C71(H71a,H71b), C72(H72a,H72b), C73(H73a,H73b), C74(H74a,H74b),
 C71A(H71c,H71d), C72A(H72c,H72d), C73A(H73c,H73d), C74A(H74c,H74d), C67(H67a,
 H67b), C68(H68a,H68b), C69(H69a,H69b), C70(H70a,H70b), C67A(H67c,H67d),
 C68A(H68c,H68d), C69A(H69c,H69d), C70A(H70c,H70d), C75(H75a,H75b), C76(H76a,
 H76b), C77(H77a,H77b), C78(H78a,H78b), C75A(H75c,H75d), C76A(H76c,H76d),
 C77A(H77c,H77d), C78A(H78c,H78d)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31),
  C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41),
 C46(H46), C47(H47), C48(H48), C49(H49)
;
_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
Ca1 Ca 0.35609(5) 0.61443(3) 0.33952(2) 0.02848(14) Uani 1 1 d . . . . .
O1 O 0.4382(2) 0.59471(12) 0.40879(7) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.55218(19) 0.65643(12) 0.33091(7) 0.0349(5) Uani 1 1 d . . . . .
O3 O 0.3644(2) 0.66420(11) 0.26866(7) 0.0356(5) Uani 1 1 d D . . . .
N1 N 0.3239(2) 0.48830(12) 0.33176(8) 0.0277(5) Uani 1 1 d . . . . .
N2 N 0.1953(2) 0.68889(12) 0.35810(8) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.2444(3) 0.48837(15) 0.36417(9) 0.0275(6) Uani 1 1 d . . . . .
C2 C 0.2555(3) 0.44539(16) 0.40235(9) 0.0318(6) Uani 1 1 d . . . . .
H2 H 0.320875 0.414191 0.404998 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1764(3) 0.44748(17) 0.43484(10) 0.0337(6) Uani 1 1 d . . . . .
H3 H 0.188439 0.418285 0.459400 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0768(3) 0.49219(16) 0.43266(9) 0.0309(6) Uani 1 1 d . . . . .
C5 C -0.0102(3) 0.49186(19) 0.46483(10) 0.0378(7) Uani 1 1 d . . . . .
H5 H 0.000309 0.462563 0.489451 0.045 Uiso 1 1 calc R U . . .
C6 C -0.1086(3) 0.53272(19) 0.46115(11) 0.0395(7) Uani 1 1 d . . . . .
H6 H -0.166352 0.531450 0.482885 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1239(3) 0.57649(18) 0.42522(10) 0.0370(7) Uani 1 1 d . . . . .
H7 H -0.192719 0.604741 0.422527 0.044 Uiso 1 1 calc R U . . .
C8 C -0.0401(3) 0.57905(17) 0.39363(10) 0.0319(6) Uani 1 1 d . . . . .
H8 H -0.051968 0.609601 0.369636 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0634(3) 0.53721(15) 0.39606(9) 0.0288(6) Uani 1 1 d . . . . .
C10 C 0.1477(3) 0.53666(14) 0.36250(9) 0.0270(5) Uani 1 1 d . . . . .
C11 C 0.1217(3) 0.58191(15) 0.32365(9) 0.0270(6) Uani 1 1 d . . . . .
C12 C 0.0709(3) 0.54838(16) 0.28707(9) 0.0290(6) Uani 1 1 d . . . . .
C13 C 0.0560(3) 0.47212(16) 0.28417(10) 0.0316(6) Uani 1 1 d . . . . .
H13 H 0.080481 0.442351 0.307213 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0070(3) 0.44091(18) 0.24872(11) 0.0367(7) Uani 1 1 d . . . . .
H14 H -0.002628 0.389963 0.247740 0.044 Uiso 1 1 calc R U . . .
C15 C -0.0292(3) 0.4830(2) 0.21393(11) 0.0405(7) Uani 1 1 d . . . . .
H15 H -0.061010 0.460538 0.189247 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0183(3) 0.55684(19) 0.21576(10) 0.0374(7) Uani 1 1 d . . . . .
H16 H -0.043655 0.585437 0.192330 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0299(3) 0.59068(17) 0.25205(9) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.0357(3) 0.66708(18) 0.25541(10) 0.0331(6) Uani 1 1 d . . . . .
H18 H 0.006894 0.696162 0.232739 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0818(3) 0.69924(16) 0.29061(9) 0.0316(6) Uani 1 1 d . . . . .
H19 H 0.081045 0.750475 0.292331 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1319(3) 0.65878(15) 0.32546(9) 0.0281(6) Uani 1 1 d . . . . .
C21 C 0.4058(3) 0.42728(15) 0.32912(9) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.448473 0.425222 0.356961 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3495(3) 0.35249(15) 0.32221(10) 0.0312(6) Uani 1 1 d . . . . .
C23 C 0.3580(4) 0.30330(17) 0.35629(11) 0.0404(7) Uani 1 1 d . . . . .
H23 H 0.397798 0.317712 0.381514 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3104(4) 0.2344(2) 0.35438(13) 0.0519(10) Uani 1 1 d . . . . .
H24 H 0.317757 0.202348 0.377939 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2526(4) 0.2130(2) 0.31818(14) 0.0546(10) Uani 1 1 d . . . . .
H25 H 0.217276 0.166592 0.316828 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2462(3) 0.25914(19) 0.28386(12) 0.0429(8) Uani 1 1 d . . . . .
H26 H 0.206993 0.243545 0.258774 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2957(3) 0.32864(17) 0.28457(11) 0.0336(6) Uani 1 1 d . . . . .
C28 C 0.2922(3) 0.36765(17) 0.24187(10) 0.0358(7) Uani 1 1 d . . . . .
H28A H 0.337400 0.338432 0.221191 0.043 Uiso 1 1 calc R U . . .
H28B H 0.210192 0.367725 0.231959 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3368(3) 0.44476(17) 0.23925(10) 0.0346(6) Uani 1 1 d . . . . .
H29A H 0.327648 0.462656 0.209643 0.041 Uiso 1 1 calc R U . . .
H29B H 0.289346 0.475881 0.258195 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4625(3) 0.45027(17) 0.25202(10) 0.0346(7) Uani 1 1 d . . . . .
C31 C 0.5494(3) 0.46080(19) 0.22140(12) 0.0430(8) Uani 1 1 d . . . . .
H31 H 0.527674 0.467214 0.192362 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6662(3) 0.4621(2) 0.23235(13) 0.0478(9) Uani 1 1 d . . . . .
H32 H 0.723649 0.469297 0.210886 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6997(3) 0.45306(19) 0.27432(13) 0.0445(8) Uani 1 1 d . . . . .
H33 H 0.779978 0.453468 0.281876 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6145(3) 0.44330(17) 0.30553(11) 0.0360(7) Uani 1 1 d . . . . .
H34 H 0.637142 0.437929 0.334546 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4958(3) 0.44130(15) 0.29480(10) 0.0304(6) Uani 1 1 d . . . . .
C36 C 0.1802(3) 0.76720(15) 0.36456(9) 0.0317(6) Uani 1 1 d . . . . .
H36 H 0.190311 0.790392 0.335943 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0587(3) 0.78823(15) 0.38035(9) 0.0321(6) Uani 1 1 d . . . . .
C38 C -0.0115(3) 0.83417(16) 0.35602(11) 0.0379(7) Uani 1 1 d . . . . .
H38 H 0.016661 0.850733 0.329213 0.045 Uiso 1 1 calc R U . . .
C39 C -0.1206(3) 0.85639(18) 0.36953(11) 0.0429(8) Uani 1 1 d . . . . .
H39 H -0.165834 0.888260 0.352448 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1632(3) 0.8317(2) 0.40817(12) 0.0451(8) Uani 1 1 d . . . . .
H40 H -0.237946 0.846341 0.417990 0.054 Uiso 1 1 calc R U . . .
C41 C -0.0946(3) 0.78497(18) 0.43256(11) 0.0400(7) Uani 1 1 d . . . . .
H41 H -0.123843 0.768030 0.459132 0.048 Uiso 1 1 calc R U . . .
C42 C 0.0141(3) 0.76267(16) 0.41926(10) 0.0325(6) Uani 1 1 d . . . . .
C43 C 0.0921(3) 0.71725(16) 0.44731(9) 0.0330(6) Uani 1 1 d . . . . .
H43A H 0.127389 0.678102 0.430072 0.040 Uiso 1 1 calc R U . . .
H43B H 0.044888 0.694709 0.470199 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1879(3) 0.76265(18) 0.46716(10) 0.0372(7) Uani 1 1 d . . . . .
H44A H 0.150352 0.802626 0.483041 0.045 Uiso 1 1 calc R U . . .
H44B H 0.229005 0.732261 0.488389 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2790(3) 0.79535(16) 0.43786(10) 0.0348(7) Uani 1 1 d . . . . .
C46 C 0.3735(3) 0.82878(18) 0.45879(11) 0.0419(8) Uani 1 1 d . . . . .
H46 H 0.374109 0.829594 0.489127 0.050 Uiso 1 1 calc R U . . .
C47 C 0.4650(4) 0.86029(19) 0.43730(13) 0.0465(8) Uani 1 1 d . . . . .
H47 H 0.527880 0.881494 0.452577 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4640(3) 0.86065(18) 0.39315(13) 0.0443(8) Uani 1 1 d . . . . .
H48 H 0.526195 0.882241 0.377655 0.053 Uiso 1 1 calc R U . . .
C49 C 0.3712(3) 0.82911(17) 0.37180(11) 0.0375(7) Uani 1 1 d . . . . .
H49 H 0.371131 0.829650 0.341457 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2776(3) 0.79649(15) 0.39303(10) 0.0327(6) Uani 1 1 d . . . . .
C51 C 0.5313(3) 0.54425(19) 0.41634(11) 0.0380(7) Uani 1 1 d . . . . .
H51A H 0.600116 0.556236 0.398594 0.046 Uiso 1 1 calc R U . . .
H51B H 0.506057 0.494390 0.409610 0.046 Uiso 1 1 calc R U . . .
C52 C 0.5598(3) 0.5515(2) 0.46331(11) 0.0451(8) Uani 1 1 d . . . . .
H52A H 0.611581 0.593363 0.468764 0.054 Uiso 1 1 calc R U . . .
H52B H 0.596745 0.507150 0.474650 0.054 Uiso 1 1 calc R U . . .
C53 C 0.4396(4) 0.5632(2) 0.48218(11) 0.0456(8) Uani 1 1 d . . . . .
H53A H 0.444310 0.588288 0.510045 0.055 Uiso 1 1 calc R U . . .
H53B H 0.398148 0.516700 0.486021 0.055 Uiso 1 1 calc R U . . .
C54 C 0.3796(3) 0.6100(2) 0.44889(10) 0.0412(7) Uani 1 1 d . . . . .
H54A H 0.295693 0.597691 0.446935 0.049 Uiso 1 1 calc R U . . .
H54B H 0.387065 0.661749 0.456324 0.049 Uiso 1 1 calc R U . . .
C55 C 0.6191(3) 0.63140(17) 0.29443(10) 0.0347(6) Uani 1 1 d . . . . .
H55A H 0.612859 0.665810 0.270325 0.042 Uiso 1 1 calc R U . . .
H55B H 0.591544 0.583358 0.284856 0.042 Uiso 1 1 calc R U . . .
C56 C 0.7429(3) 0.62732(17) 0.31067(11) 0.0369(7) Uani 1 1 d . . . . .
H56A H 0.799875 0.628496 0.286934 0.044 Uiso 1 1 calc R U . . .
H56B H 0.755777 0.583314 0.328016 0.044 Uiso 1 1 calc R U . . .
C57 C 0.7499(3) 0.69568(16) 0.33797(11) 0.0353(6) Uani 1 1 d . . . . .
H57A H 0.809261 0.690653 0.360728 0.042 Uiso 1 1 calc R U . . .
H57B H 0.768809 0.738436 0.320277 0.042 Uiso 1 1 calc R U . . .
C58 C 0.6281(3) 0.70160(19) 0.35673(12) 0.0423(7) Uani 1 1 d . . . . .
H58A H 0.627922 0.684846 0.386765 0.051 Uiso 1 1 calc R U . . .
H58B H 0.601134 0.752392 0.356022 0.051 Uiso 1 1 calc R U . . .
C59 C 0.3427(4) 0.62942(18) 0.22796(10) 0.0443(8) Uani 1 1 d D . . . .
H59A H 0.272989 0.597984 0.229587 0.053 Uiso 0.656(18) 1 calc R U P A 1
H59B H 0.410547 0.599813 0.219199 0.053 Uiso 0.656(18) 1 calc R U P A 1
H59C H 0.258009 0.623741 0.222802 0.053 Uiso 0.344(18) 1 calc R U P A 2
H59D H 0.380395 0.581338 0.226712 0.053 Uiso 0.344(18) 1 calc R U P A 2
C62 C 0.3815(3) 0.74072(18) 0.26149(11) 0.0401(7) Uani 1 1 d D . . . .
H62A H 0.448326 0.758855 0.278432 0.048 Uiso 0.656(18) 1 calc R U P A 1
H62B H 0.310833 0.768255 0.269536 0.048 Uiso 0.656(18) 1 calc R U P A 1
H62C H 0.462732 0.754866 0.268287 0.048 Uiso 0.344(18) 1 calc R U P A 2
H62D H 0.327705 0.769433 0.279470 0.048 Uiso 0.344(18) 1 calc R U P A 2
C60 C 0.3229(9) 0.6915(3) 0.1966(2) 0.047(2) Uani 0.656(18) 1 d D . P A 1
H60A H 0.344581 0.677739 0.167051 0.056 Uiso 0.656(18) 1 calc R U P A 1
H60B H 0.240939 0.708378 0.197005 0.056 Uiso 0.656(18) 1 calc R U P A 1
C61 C 0.4054(8) 0.7478(5) 0.2147(3) 0.044(2) Uani 0.656(18) 1 d D . P A 1
H61A H 0.487698 0.736509 0.207847 0.053 Uiso 0.656(18) 1 calc R U P A 1
H61B H 0.386373 0.796852 0.204129 0.053 Uiso 0.656(18) 1 calc R U P A 1
C60A C 0.398(2) 0.6818(7) 0.1952(4) 0.068(6) Uani 0.344(18) 1 d D . P A 2
H60C H 0.484044 0.678490 0.194915 0.082 Uiso 0.344(18) 1 calc R U P A 2
H60D H 0.367212 0.673906 0.165999 0.082 Uiso 0.344(18) 1 calc R U P A 2
C61A C 0.356(2) 0.7527(8) 0.2141(5) 0.058(6) Uani 0.344(18) 1 d D . P A 2
H61C H 0.271279 0.760104 0.208986 0.070 Uiso 0.344(18) 1 calc R U P A 2
H61D H 0.399755 0.794327 0.202592 0.070 Uiso 0.344(18) 1 calc R U P A 2
O4 O 0.7257(9) 0.4087(5) 0.5527(3) 0.138(3) Uani 0.739(7) 1 d D U P B 1
C63 C 0.6120(10) 0.4436(7) 0.5563(4) 0.133(4) Uani 0.739(7) 1 d D U P B 1
H63A H 0.557363 0.413379 0.572986 0.160 Uiso 0.739(7) 1 calc R U P B 1
H63B H 0.578148 0.452468 0.527658 0.160 Uiso 0.739(7) 1 calc R U P B 1
C64 C 0.6354(11) 0.5118(5) 0.5783(4) 0.114(3) Uani 0.739(7) 1 d D U P B 1
H64A H 0.564447 0.530113 0.592728 0.136 Uiso 0.739(7) 1 calc R U P B 1
H64B H 0.664022 0.549003 0.558096 0.136 Uiso 0.739(7) 1 calc R U P B 1
C65 C 0.7263(10) 0.4922(5) 0.6096(3) 0.105(3) Uani 0.739(7) 1 d D U P B 1
H65A H 0.695116 0.462427 0.633236 0.127 Uiso 0.739(7) 1 calc R U P B 1
H65B H 0.766915 0.535067 0.621213 0.127 Uiso 0.739(7) 1 calc R U P B 1
C66 C 0.8080(10) 0.4460(7) 0.5775(4) 0.123(4) Uani 0.739(7) 1 d D U P B 1
H66A H 0.856984 0.478031 0.559607 0.148 Uiso 0.739(7) 1 calc R U P B 1
H66B H 0.858904 0.412198 0.593401 0.148 Uiso 0.739(7) 1 calc R U P B 1
O4A O 0.827(2) 0.4575(12) 0.6152(7) 0.120(5) Uani 0.261(7) 1 d D U P B 2
C63A C 0.802(3) 0.4211(19) 0.5744(9) 0.121(5) Uani 0.261(7) 1 d D U P B 2
H63C H 0.760656 0.374279 0.577236 0.145 Uiso 0.261(7) 1 calc R U P B 2
H63D H 0.868867 0.417788 0.554686 0.145 Uiso 0.261(7) 1 calc R U P B 2
C64A C 0.719(3) 0.4880(15) 0.5664(7) 0.105(5) Uani 0.261(7) 1 d D U P B 2
H64C H 0.761650 0.534401 0.568674 0.126 Uiso 0.261(7) 1 calc R U P B 2
H64D H 0.679512 0.485152 0.538366 0.126 Uiso 0.261(7) 1 calc R U P B 2
C65A C 0.635(2) 0.478(2) 0.6030(9) 0.124(5) Uani 0.261(7) 1 d D U P B 2
H65C H 0.576072 0.439838 0.596558 0.149 Uiso 0.261(7) 1 calc R U P B 2
H65D H 0.594501 0.523108 0.610595 0.149 Uiso 0.261(7) 1 calc R U P B 2
C66A C 0.718(2) 0.454(2) 0.6380(7) 0.126(5) Uani 0.261(7) 1 d D U P B 2
H66C H 0.716947 0.486928 0.662696 0.152 Uiso 0.261(7) 1 calc R U P B 2
H66D H 0.701377 0.403847 0.647788 0.152 Uiso 0.261(7) 1 calc R U P B 2
O6 O -0.1094(11) 0.3598(7) 0.3601(4) 0.114(3) Uani 0.573(9) 1 d D U P C 1
C71 C -0.0018(9) 0.3174(6) 0.3652(5) 0.084(3) Uani 0.573(9) 1 d D U P C 1
H71A H 0.051001 0.341385 0.385811 0.101 Uiso 0.573(9) 1 calc R U P C 1
H71B H 0.039098 0.313209 0.337475 0.101 Uiso 0.573(9) 1 calc R U P C 1
C72 C -0.0347(12) 0.2451(7) 0.3810(6) 0.102(4) Uani 0.573(9) 1 d D U P C 1
H72A H 0.017926 0.229245 0.404286 0.122 Uiso 0.573(9) 1 calc R U P C 1
H72B H -0.032601 0.208922 0.357743 0.122 Uiso 0.573(9) 1 calc R U P C 1
C73 C -0.1585(11) 0.2559(6) 0.3974(5) 0.086(3) Uani 0.573(9) 1 d D U P C 1
H73A H -0.212716 0.224006 0.381617 0.103 Uiso 0.573(9) 1 calc R U P C 1
H73B H -0.162506 0.243314 0.428074 0.103 Uiso 0.573(9) 1 calc R U P C 1
C74 C -0.1913(10) 0.3290(6) 0.3915(4) 0.096(3) Uani 0.573(9) 1 d D U P C 1
H74A H -0.186355 0.355659 0.418883 0.115 Uiso 0.573(9) 1 calc R U P C 1
H74B H -0.272311 0.332109 0.380755 0.115 Uiso 0.573(9) 1 calc R U P C 1
O6A O -0.0918(15) 0.2484(6) 0.4071(4) 0.095(3) Uani 0.427(9) 1 d D U P C 2
C71A C -0.074(2) 0.3194(7) 0.4168(4) 0.108(4) Uani 0.427(9) 1 d D U P C 2
H71C H 0.007143 0.327236 0.426841 0.129 Uiso 0.427(9) 1 calc R U P C 2
H71D H -0.128475 0.335575 0.439314 0.129 Uiso 0.427(9) 1 calc R U P C 2
C72A C -0.096(3) 0.3598(10) 0.3753(6) 0.103(5) Uani 0.427(9) 1 d D U P C 2
H72C H -0.180257 0.365483 0.369601 0.124 Uiso 0.427(9) 1 calc R U P C 2
H72D H -0.058039 0.407871 0.375323 0.124 Uiso 0.427(9) 1 calc R U P C 2
C73A C -0.039(2) 0.3092(8) 0.3432(5) 0.094(4) Uani 0.427(9) 1 d D U P C 2
H73C H -0.075634 0.313577 0.314696 0.113 Uiso 0.427(9) 1 calc R U P C 2
H73D H 0.045735 0.318929 0.340625 0.113 Uiso 0.427(9) 1 calc R U P C 2
C74A C -0.061(2) 0.2369(8) 0.3623(5) 0.101(4) Uani 0.427(9) 1 d D U P C 2
H74C H -0.125719 0.212470 0.347155 0.122 Uiso 0.427(9) 1 calc R U P C 2
H74D H 0.009566 0.206395 0.360146 0.122 Uiso 0.427(9) 1 calc R U P C 2
O5 O 0.1788(5) 0.4768(3) 0.63113(17) 0.0730(15) Uani 0.746(8) 1 d D U P D 1
C67 C 0.2947(7) 0.4506(4) 0.6289(3) 0.078(2) Uani 0.746(8) 1 d D U P D 1
H67A H 0.299072 0.400487 0.639840 0.093 Uiso 0.746(8) 1 calc R U P D 1
H67B H 0.347559 0.481363 0.646111 0.093 Uiso 0.746(8) 1 calc R U P D 1
C68 C 0.3285(9) 0.4532(6) 0.5821(3) 0.108(3) Uani 0.746(8) 1 d D U P D 1
H68A H 0.377084 0.496214 0.576014 0.129 Uiso 0.746(8) 1 calc R U P D 1
H68B H 0.372269 0.409297 0.573852 0.129 Uiso 0.746(8) 1 calc R U P D 1
C69 C 0.2149(10) 0.4573(11) 0.5590(3) 0.140(6) Uani 0.746(8) 1 d D . P D 1
H69A H 0.209991 0.502130 0.541886 0.168 Uiso 0.746(8) 1 calc R U P D 1
H69B H 0.205075 0.415260 0.539794 0.168 Uiso 0.746(8) 1 calc R U P D 1
C70 C 0.1260(9) 0.4569(7) 0.5926(3) 0.112(3) Uani 0.746(8) 1 d D U P D 1
H70A H 0.062964 0.491365 0.585454 0.135 Uiso 0.746(8) 1 calc R U P D 1
H70B H 0.091505 0.408072 0.595236 0.135 Uiso 0.746(8) 1 calc R U P D 1
O5A O 0.1756(18) 0.5060(11) 0.6067(9) 0.111(5) Uani 0.254(8) 1 d D U P D 2
C67A C 0.2787(19) 0.4620(15) 0.6093(11) 0.105(5) Uani 0.254(8) 1 d D U P D 2
H67C H 0.283869 0.435262 0.636623 0.127 Uiso 0.254(8) 1 calc R U P D 2
H67D H 0.350970 0.490096 0.604563 0.127 Uiso 0.254(8) 1 calc R U P D 2
C68A C 0.250(2) 0.4136(15) 0.5725(10) 0.100(5) Uani 0.254(8) 1 d D U P D 2
H68C H 0.258471 0.439671 0.545008 0.120 Uiso 0.254(8) 1 calc R U P D 2
H68D H 0.302043 0.370759 0.572145 0.120 Uiso 0.254(8) 1 calc R U P D 2
C69A C 0.127(2) 0.3924(12) 0.5802(8) 0.098(5) Uani 0.254(8) 1 d D U P D 2
H69C H 0.122300 0.343671 0.593089 0.118 Uiso 0.254(8) 1 calc R U P D 2
H69D H 0.081614 0.392942 0.553327 0.118 Uiso 0.254(8) 1 calc R U P D 2
C70A C 0.0828(19) 0.4498(13) 0.6111(10) 0.098(5) Uani 0.254(8) 1 d D U P D 2
H70C H 0.005497 0.468531 0.602461 0.118 Uiso 0.254(8) 1 calc R U P D 2
H70D H 0.078313 0.431090 0.640707 0.118 Uiso 0.254(8) 1 calc R U P D 2
O7 O 0.4808(18) 0.3546(8) 0.4576(5) 0.137(4) Uani 0.539(14) 1 d D U P E 1
C75 C 0.5890(18) 0.3351(9) 0.4428(7) 0.146(5) Uani 0.539(14) 1 d D U P E 1
H75A H 0.650666 0.357599 0.460520 0.176 Uiso 0.539(14) 1 calc R U P E 1
H75B H 0.599211 0.351137 0.412905 0.176 Uiso 0.539(14) 1 calc R U P E 1
C76 C 0.5961(18) 0.2553(8) 0.4456(8) 0.153(5) Uani 0.539(14) 1 d D U P E 1
H76A H 0.606264 0.234682 0.416647 0.184 Uiso 0.539(14) 1 calc R U P E 1
H76B H 0.664411 0.241256 0.463072 0.184 Uiso 0.539(14) 1 calc R U P E 1
C77 C 0.490(2) 0.2266(9) 0.4648(8) 0.149(5) Uani 0.539(14) 1 d D U P E 1
H77A H 0.508483 0.193473 0.488735 0.179 Uiso 0.539(14) 1 calc R U P E 1
H77B H 0.442343 0.200433 0.443462 0.179 Uiso 0.539(14) 1 calc R U P E 1
C78 C 0.427(2) 0.2940(11) 0.4807(9) 0.152(5) Uani 0.539(14) 1 d D U P E 1
H78A H 0.342743 0.291054 0.474491 0.182 Uiso 0.539(14) 1 calc R U P E 1
H78B H 0.437929 0.299753 0.511938 0.182 Uiso 0.539(14) 1 calc R U P E 1
O7A O 0.455(2) 0.3473(11) 0.4795(8) 0.156(5) Uani 0.461(14) 1 d D U P E 2
C75A C 0.565(2) 0.3270(11) 0.4673(10) 0.146(5) Uani 0.461(14) 1 d D U P E 2
H75C H 0.624761 0.361713 0.477015 0.175 Uiso 0.461(14) 1 calc R U P E 2
H75D H 0.570556 0.320469 0.435962 0.175 Uiso 0.461(14) 1 calc R U P E 2
C76A C 0.5716(19) 0.2577(11) 0.4904(9) 0.151(5) Uani 0.461(14) 1 d D U P E 2
H76C H 0.588890 0.265574 0.521009 0.181 Uiso 0.461(14) 1 calc R U P E 2
H76D H 0.632545 0.226195 0.477955 0.181 Uiso 0.461(14) 1 calc R U P E 2
C77A C 0.452(2) 0.2252(11) 0.4845(10) 0.156(6) Uani 0.461(14) 1 d D U P E 2
H77C H 0.448424 0.195154 0.458337 0.187 Uiso 0.461(14) 1 calc R U P E 2
H77D H 0.429737 0.195120 0.509371 0.187 Uiso 0.461(14) 1 calc R U P E 2
C78A C 0.3738(18) 0.2893(13) 0.4807(12) 0.143(5) Uani 0.461(14) 1 d D U P E 2
H78C H 0.326758 0.287325 0.454175 0.171 Uiso 0.461(14) 1 calc R U P E 2
H78D H 0.320948 0.293350 0.505567 0.171 Uiso 0.461(14) 1 calc R U P E 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 O1 2.392(2) . ?
Ca1 O2 2.394(2) . ?
Ca1 O3 2.404(2) . ?
Ca1 N1 2.376(2) . ?
Ca1 N2 2.374(3) . ?
O1 C51 1.438(4) . ?
O1 C54 1.452(4) . ?
O2 C55 1.451(4) . ?
O2 C58 1.453(4) . ?
O3 C59 1.449(4) . ?
O3 C62 1.447(4) . ?
N1 C1 1.364(4) . ?
N1 C21 1.471(4) . ?
N2 C20 1.372(4) . ?
N2 C36 1.474(4) . ?
C1 C2 1.441(4) . ?
C1 C10 1.426(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(4) . ?
C4 C5 1.418(4) . ?
C4 C9 1.425(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(4) . ?
C9 C10 1.427(4) . ?
C10 C11 1.507(4) . ?
C11 C12 1.427(4) . ?
C11 C20 1.429(4) . ?
C12 C13 1.425(4) . ?
C12 C17 1.427(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.410(4) . ?
C17 C18 1.420(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.442(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.543(4) . ?
C21 C35 1.512(4) . ?
C22 C23 1.406(4) . ?
C22 C27 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(5) . ?
C27 C28 1.520(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.499(5) . ?
C30 C31 1.395(5) . ?
C30 C35 1.402(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(5) . ?
C36 H36 1.0000 . ?
C36 C37 1.528(5) . ?
C36 C50 1.528(4) . ?
C37 C38 1.397(5) . ?
C37 C42 1.403(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(5) . ?
C42 C43 1.509(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.516(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(5) . ?
C45 C46 1.409(5) . ?
C45 C50 1.404(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.399(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.512(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.515(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.520(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.509(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.529(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.518(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60 1.529(6) . ?
C59 C60A 1.547(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C61 1.496(9) . ?
C62 C61A 1.528(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.518(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.519(18) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
O4 C63 1.458(12) . ?
O4 C66 1.403(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.463(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.476(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.618(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O4A C63A 1.472(19) . ?
O4A C66A 1.436(19) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.579(19) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.51(2) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.521(19) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O6 C71 1.470(14) . ?
O6 C74 1.474(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.476(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.522(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.416(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O6A C71A 1.364(14) . ?
O6A C74A 1.461(15) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.522(17) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.519(18) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.488(15) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O5 C67 1.416(9) . ?
O5 C70 1.398(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.516(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.492(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.464(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O5A C67A 1.438(18) . ?
O5A C70A 1.494(19) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.494(19) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.488(19) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.523(18) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
O7 C75 1.372(16) . ?
O7 C78 1.470(16) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.483(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.456(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.524(17) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O7A C75A 1.365(17) . ?
O7A C78A 1.423(17) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.475(17) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.512(18) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.490(17) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?

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 O2 77.42(8) . . ?
O1 Ca1 O3 151.57(9) . . ?
O2 Ca1 O3 74.59(8) . . ?
N1 Ca1 O1 90.22(8) . . ?
N1 Ca1 O2 116.96(8) . . ?
N1 Ca1 O3 106.75(8) . . ?
N2 Ca1 O1 99.91(8) . . ?
N2 Ca1 O2 124.64(8) . . ?
N2 Ca1 O3 91.98(8) . . ?
N2 Ca1 N1 118.35(9) . . ?
C51 O1 Ca1 122.71(18) . . ?
C51 O1 C54 109.1(2) . . ?
C54 O1 Ca1 124.90(19) . . ?
C55 O2 Ca1 118.75(17) . . ?
C55 O2 C58 107.8(2) . . ?
C58 O2 Ca1 133.38(19) . . ?
C59 O3 Ca1 129.37(17) . . ?
C62 O3 Ca1 121.56(18) . . ?
C62 O3 C59 108.8(2) . . ?
C1 N1 Ca1 91.53(16) . . ?
C1 N1 C21 118.0(2) . . ?
C21 N1 Ca1 131.38(18) . . ?
C20 N2 Ca1 89.59(17) . . ?
C20 N2 C36 116.1(2) . . ?
C36 N2 Ca1 134.1(2) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 C10 119.6(3) . . ?
C10 C1 C2 116.4(3) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(3) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 C9 118.0(3) . . ?
C5 C4 C9 119.8(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C10 120.9(3) . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C10 122.0(3) . . ?
C1 C10 C9 120.3(2) . . ?
C1 C10 C11 122.1(2) . . ?
C9 C10 C11 117.2(3) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C20 119.9(3) . . ?
C20 C11 C10 120.4(2) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 C17 117.1(3) . . ?
C17 C12 C11 120.8(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 C12 118.3(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(3) . . ?
C20 C19 H19 118.6 . . ?
N2 C20 C11 118.5(3) . . ?
N2 C20 C19 124.3(3) . . ?
C11 C20 C19 117.0(3) . . ?
N1 C21 H21 107.0 . . ?
N1 C21 C22 115.5(2) . . ?
N1 C21 C35 110.1(2) . . ?
C22 C21 H21 107.0 . . ?
C35 C21 H21 107.0 . . ?
C35 C21 C22 109.9(2) . . ?
C23 C22 C21 116.5(3) . . ?
C27 C22 C21 125.8(3) . . ?
C27 C22 C23 117.7(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.3(4) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 118.6(3) . . ?
C22 C27 C28 127.0(3) . . ?
C26 C27 C28 114.2(3) . . ?
C27 C28 H28A 107.6 . . ?
C27 C28 H28B 107.6 . . ?
H28A C28 H28B 107.0 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28A 107.6 . . ?
C29 C28 H28B 107.6 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.9(3) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 C35 118.6(3) . . ?
C35 C30 C29 120.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C21 120.9(3) . . ?
C34 C35 C21 119.8(3) . . ?
C34 C35 C30 119.3(3) . . ?
N2 C36 H36 106.6 . . ?
N2 C36 C37 113.7(3) . . ?
N2 C36 C50 110.1(2) . . ?
C37 C36 H36 106.6 . . ?
C37 C36 C50 112.8(2) . . ?
C50 C36 H36 106.6 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 C42 117.9(3) . . ?
C42 C37 C36 121.8(3) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C43 118.5(3) . . ?
C41 C42 C37 119.4(3) . . ?
C41 C42 C43 121.8(3) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.0(3) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C43 C44 H44A 107.8 . . ?
C43 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
C45 C44 C43 118.2(3) . . ?
C45 C44 H44A 107.8 . . ?
C45 C44 H44B 107.8 . . ?
C46 C45 C44 115.1(3) . . ?
C50 C45 C44 127.1(3) . . ?
C50 C45 C46 117.8(3) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 123.0(3) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 119.1(4) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.8(3) . . ?
C50 C49 H49 118.6 . . ?
C45 C50 C36 125.9(3) . . ?
C49 C50 C36 115.9(3) . . ?
C49 C50 C45 118.2(3) . . ?
O1 C51 H51A 110.7 . . ?
O1 C51 H51B 110.7 . . ?
O1 C51 C52 105.2(3) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C51 C52 H52A 111.5 . . ?
C51 C52 H52B 111.5 . . ?
C51 C52 C53 101.2(3) . . ?
H52A C52 H52B 109.3 . . ?
C53 C52 H52A 111.5 . . ?
C53 C52 H52B 111.5 . . ?
C52 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C52 C53 C54 103.0(3) . . ?
H53A C53 H53B 109.1 . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
O1 C54 C53 105.8(3) . . ?
O1 C54 H54A 110.6 . . ?
O1 C54 H54B 110.6 . . ?
C53 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
O2 C55 H55A 110.9 . . ?
O2 C55 H55B 110.9 . . ?
O2 C55 C56 104.3(2) . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C55 C56 H56A 111.5 . . ?
C55 C56 H56B 111.5 . . ?
C55 C56 C57 101.3(3) . . ?
H56A C56 H56B 109.3 . . ?
C57 C56 H56A 111.5 . . ?
C57 C56 H56B 111.5 . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 C56 103.2(3) . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
O2 C58 C57 107.1(3) . . ?
O2 C58 H58A 110.3 . . ?
O2 C58 H58B 110.3 . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.6 . . ?
O3 C59 H59A 110.8 . . ?
O3 C59 H59B 110.8 . . ?
O3 C59 H59C 111.0 . . ?
O3 C59 H59D 111.0 . . ?
O3 C59 C60 104.9(3) . . ?
O3 C59 C60A 103.6(5) . . ?
H59A C59 H59B 108.8 . . ?
H59C C59 H59D 109.0 . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C60A C59 H59C 111.0 . . ?
C60A C59 H59D 111.0 . . ?
O3 C62 H62A 110.7 . . ?
O3 C62 H62B 110.7 . . ?
O3 C62 H62C 110.7 . . ?
O3 C62 H62D 110.7 . . ?
O3 C62 C61 105.2(4) . . ?
O3 C62 C61A 105.4(6) . . ?
H62A C62 H62B 108.8 . . ?
H62C C62 H62D 108.8 . . ?
C61 C62 H62A 110.7 . . ?
C61 C62 H62B 110.7 . . ?
C61A C62 H62C 110.7 . . ?
C61A C62 H62D 110.7 . . ?
C59 C60 H60A 111.7 . . ?
C59 C60 H60B 111.7 . . ?
H60A C60 H60B 109.4 . . ?
C61 C60 C59 100.5(6) . . ?
C61 C60 H60A 111.7 . . ?
C61 C60 H60B 111.7 . . ?
C62 C61 C60 101.1(6) . . ?
C62 C61 H61A 111.6 . . ?
C62 C61 H61B 111.6 . . ?
C60 C61 H61A 111.6 . . ?
C60 C61 H61B 111.6 . . ?
H61A C61 H61B 109.4 . . ?
C59 C60A H60C 112.0 . . ?
C59 C60A H60D 112.0 . . ?
H60C C60A H60D 109.7 . . ?
C61A C60A C59 98.8(11) . . ?
C61A C60A H60C 112.0 . . ?
C61A C60A H60D 112.0 . . ?
C62 C61A H61C 111.6 . . ?
C62 C61A H61D 111.6 . . ?
C60A C61A C62 101.0(11) . . ?
C60A C61A H61C 111.6 . . ?
C60A C61A H61D 111.6 . . ?
H61C C61A H61D 109.4 . . ?
C66 O4 C63 110.0(8) . . ?
O4 C63 H63A 110.8 . . ?
O4 C63 H63B 110.8 . . ?
O4 C63 C64 104.8(9) . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
C63 C64 C65 103.2(8) . . ?
H64A C64 H64B 109.1 . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C64 C65 H65A 112.3 . . ?
C64 C65 H65B 112.3 . . ?
C64 C65 C66 97.3(8) . . ?
H65A C65 H65B 109.9 . . ?
C66 C65 H65A 112.3 . . ?
C66 C65 H65B 112.3 . . ?
O4 C66 C65 102.3(8) . . ?
O4 C66 H66A 111.3 . . ?
O4 C66 H66B 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C66A O4A C63A 103.7(17) . . ?
O4A C63A H63C 114.6 . . ?
O4A C63A H63D 114.6 . . ?
O4A C63A C64A 84.1(19) . . ?
H63C C63A H63D 111.7 . . ?
C64A C63A H63C 114.6 . . ?
C64A C63A H63D 114.6 . . ?
C63A C64A H64C 111.9 . . ?
C63A C64A H64D 111.9 . . ?
H64C C64A H64D 109.6 . . ?
C65A C64A C63A 99.3(14) . . ?
C65A C64A H64C 111.9 . . ?
C65A C64A H64D 111.9 . . ?
C64A C65A H65C 111.7 . . ?
C64A C65A H65D 111.7 . . ?
C64A C65A C66A 100.4(14) . . ?
H65C C65A H65D 109.5 . . ?
C66A C65A H65C 111.7 . . ?
C66A C65A H65D 111.7 . . ?
O4A C66A C65A 100.1(17) . . ?
O4A C66A H66C 111.8 . . ?
O4A C66A H66D 111.8 . . ?
C65A C66A H66C 111.8 . . ?
C65A C66A H66D 111.8 . . ?
H66C C66A H66D 109.5 . . ?
C71 O6 C74 104.8(9) . . ?
O6 C71 H71A 110.1 . . ?
O6 C71 H71B 110.1 . . ?
O6 C71 C72 107.9(9) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C71 C72 C73 103.4(9) . . ?
H72A C72 H72B 109.1 . . ?
C73 C72 H72A 111.1 . . ?
C73 C72 H72B 111.1 . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 C72 109.3(9) . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
O6 C74 H74A 110.4 . . ?
O6 C74 H74B 110.4 . . ?
C73 C74 O6 106.7(9) . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C71A O6A C74A 108.5(10) . . ?
O6A C71A H71C 110.8 . . ?
O6A C71A H71D 110.8 . . ?
O6A C71A C72A 104.9(12) . . ?
H71C C71A H71D 108.8 . . ?
C72A C71A H71C 110.8 . . ?
C72A C71A H71D 110.8 . . ?
C71A C72A H72C 111.6 . . ?
C71A C72A H72D 111.6 . . ?
H72C C72A H72D 109.4 . . ?
C73A C72A C71A 101.0(12) . . ?
C73A C72A H72C 111.6 . . ?
C73A C72A H72D 111.6 . . ?
C72A C73A H73C 111.3 . . ?
C72A C73A H73D 111.3 . . ?
H73C C73A H73D 109.2 . . ?
C74A C73A C72A 102.4(11) . . ?
C74A C73A H73C 111.3 . . ?
C74A C73A H73D 111.3 . . ?
O6A C74A C73A 107.3(10) . . ?
O6A C74A H74C 110.3 . . ?
O6A C74A H74D 110.3 . . ?
C73A C74A H74C 110.3 . . ?
C73A C74A H74D 110.3 . . ?
H74C C74A H74D 108.5 . . ?
C70 O5 C67 105.9(6) . . ?
O5 C67 H67A 110.5 . . ?
O5 C67 H67B 110.5 . . ?
O5 C67 C68 106.0(6) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
C67 C68 H68A 110.9 . . ?
C67 C68 H68B 110.9 . . ?
H68A C68 H68B 108.9 . . ?
C69 C68 C67 104.3(7) . . ?
C69 C68 H68A 110.9 . . ?
C69 C68 H68B 110.9 . . ?
C68 C69 H69A 110.8 . . ?
C68 C69 H69B 110.8 . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 C68 105.0(7) . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
O5 C70 C69 108.5(8) . . ?
O5 C70 H70A 110.0 . . ?
O5 C70 H70B 110.0 . . ?
C69 C70 H70A 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
C67A O5A C70A 100.6(15) . . ?
O5A C67A H67C 112.4 . . ?
O5A C67A H67D 112.4 . . ?
O5A C67A C68A 96.8(18) . . ?
H67C C67A H67D 110.0 . . ?
C68A C67A H67C 112.4 . . ?
C68A C67A H67D 112.4 . . ?
C67A C68A H68C 111.0 . . ?
C67A C68A H68D 111.0 . . ?
H68C C68A H68D 109.0 . . ?
C69A C68A C67A 103.8(13) . . ?
C69A C68A H68C 111.0 . . ?
C69A C68A H68D 111.0 . . ?
C68A C69A H69C 111.0 . . ?
C68A C69A H69D 111.0 . . ?
C68A C69A C70A 103.6(12) . . ?
H69C C69A H69D 109.0 . . ?
C70A C69A H69C 111.0 . . ?
C70A C69A H69D 111.0 . . ?
O5A C70A C69A 101.0(15) . . ?
O5A C70A H70C 111.6 . . ?
O5A C70A H70D 111.6 . . ?
C69A C70A H70C 111.6 . . ?
C69A C70A H70D 111.6 . . ?
H70C C70A H70D 109.4 . . ?
C75 O7 C78 110.0(12) . . ?
O7 C75 H75A 110.3 . . ?
O7 C75 H75B 110.3 . . ?
O7 C75 C76 107.0(12) . . ?
H75A C75 H75B 108.6 . . ?
C76 C75 H75A 110.3 . . ?
C76 C75 H75B 110.3 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 C75 110.0(11) . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C76 C77 H77A 111.1 . . ?
C76 C77 H77B 111.1 . . ?
C76 C77 C78 103.3(11) . . ?
H77A C77 H77B 109.1 . . ?
C78 C77 H77A 111.1 . . ?
C78 C77 H77B 111.1 . . ?
O7 C78 C77 105.5(12) . . ?
O7 C78 H78A 110.6 . . ?
O7 C78 H78B 110.6 . . ?
C77 C78 H78A 110.6 . . ?
C77 C78 H78B 110.6 . . ?
H78A C78 H78B 108.8 . . ?
C75A O7A C78A 113.7(15) . . ?
O7A C75A H75C 112.0 . . ?
O7A C75A H75D 112.0 . . ?
O7A C75A C76A 98.7(16) . . ?
H75C C75A H75D 109.7 . . ?
C76A C75A H75C 112.0 . . ?
C76A C75A H75D 112.0 . . ?
C75A C76A H76C 111.0 . . ?
C75A C76A H76D 111.0 . . ?
C75A C76A C77A 103.7(12) . . ?
H76C C76A H76D 109.0 . . ?
C77A C76A H76C 111.0 . . ?
C77A C76A H76D 111.0 . . ?
C76A C77A H77C 111.0 . . ?
C76A C77A H77D 111.0 . . ?
H77C C77A H77D 109.0 . . ?
C78A C77A C76A 103.7(12) . . ?
C78A C77A H77C 111.0 . . ?
C78A C77A H77D 111.0 . . ?
O7A C78A C77A 102.2(13) . . ?
O7A C78A H78C 111.3 . . ?
O7A C78A H78D 111.3 . . ?
C77A C78A H78C 111.3 . . ?
C77A C78A H78D 111.3 . . ?
H78C C78A H78D 109.2 . . ?

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 C51 C52 177.3(2) . . . . ?
Ca1 O1 C54 C53 157.8(2) . . . . ?
Ca1 O2 C55 C56 -146.66(19) . . . . ?
Ca1 O2 C58 C57 168.84(19) . . . . ?
Ca1 O3 C59 C60 162.4(4) . . . . ?
Ca1 O3 C59 C60A -163.3(10) . . . . ?
Ca1 O3 C62 C61 169.0(4) . . . . ?
Ca1 O3 C62 C61A -168.2(9) . . . . ?
Ca1 N1 C1 C2 -121.1(3) . . . . ?
Ca1 N1 C1 C10 54.5(3) . . . . ?
Ca1 N1 C21 C22 -177.60(19) . . . . ?
Ca1 N1 C21 C35 -52.5(3) . . . . ?
Ca1 N2 C20 C11 53.6(3) . . . . ?
Ca1 N2 C20 C19 -121.3(3) . . . . ?
Ca1 N2 C36 C37 -174.91(19) . . . . ?
Ca1 N2 C36 C50 -47.3(3) . . . . ?
O1 C51 C52 C53 37.1(4) . . . . ?
O2 C55 C56 C57 -40.3(3) . . . . ?
O3 C59 C60 C61 33.9(8) . . . . ?
O3 C59 C60A C61A -42.5(18) . . . . ?
O3 C62 C61 C60 37.7(8) . . . . ?
O3 C62 C61A C60A -33.1(18) . . . . ?
N1 C1 C2 C3 178.4(3) . . . . ?
N1 C1 C10 C9 179.7(3) . . . . ?
N1 C1 C10 C11 7.4(4) . . . . ?
N1 C21 C22 C23 -112.4(3) . . . . ?
N1 C21 C22 C27 70.6(4) . . . . ?
N1 C21 C35 C30 -61.3(3) . . . . ?
N1 C21 C35 C34 120.6(3) . . . . ?
N2 C36 C37 C38 -119.4(3) . . . . ?
N2 C36 C37 C42 60.7(4) . . . . ?
N2 C36 C50 C45 -83.9(4) . . . . ?
N2 C36 C50 C49 98.1(3) . . . . ?
C1 N1 C21 C22 61.9(3) . . . . ?
C1 N1 C21 C35 -173.0(2) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C10 C11 C12 75.6(4) . . . . ?
C1 C10 C11 C20 -113.4(3) . . . . ?
C2 C1 C10 C9 -4.3(4) . . . . ?
C2 C1 C10 C11 -176.7(3) . . . . ?
C2 C3 C4 C5 176.0(3) . . . . ?
C2 C3 C4 C9 -2.2(5) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
C3 C4 C9 C8 177.0(3) . . . . ?
C3 C4 C9 C10 0.4(4) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C4 C9 C10 C1 2.9(4) . . . . ?
C4 C9 C10 C11 175.6(3) . . . . ?
C5 C4 C9 C8 -1.2(4) . . . . ?
C5 C4 C9 C10 -177.8(3) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C10 176.7(3) . . . . ?
C8 C9 C10 C1 -173.5(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C4 C5 C6 1.5(5) . . . . ?
C9 C10 C11 C12 -97.0(3) . . . . ?
C9 C10 C11 C20 74.0(4) . . . . ?
C10 C1 C2 C3 2.7(4) . . . . ?
C10 C11 C12 C13 -7.3(4) . . . . ?
C10 C11 C12 C17 171.1(3) . . . . ?
C10 C11 C20 N2 17.9(4) . . . . ?
C10 C11 C20 C19 -166.8(3) . . . . ?
C11 C12 C13 C14 -180.0(3) . . . . ?
C11 C12 C17 C16 178.9(3) . . . . ?
C11 C12 C17 C18 -3.1(4) . . . . ?
C12 C11 C20 N2 -171.1(3) . . . . ?
C12 C11 C20 C19 4.2(4) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C12 C17 C18 C19 1.7(5) . . . . ?
C13 C12 C17 C16 -2.6(4) . . . . ?
C13 C12 C17 C18 175.4(3) . . . . ?
C13 C14 C15 C16 -1.8(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C12 1.5(5) . . . . ?
C15 C16 C17 C18 -176.4(3) . . . . ?
C16 C17 C18 C19 179.6(3) . . . . ?
C17 C12 C13 C14 1.6(4) . . . . ?
C17 C18 C19 C20 2.8(5) . . . . ?
C18 C19 C20 N2 169.3(3) . . . . ?
C18 C19 C20 C11 -5.7(5) . . . . ?
C20 N2 C36 C37 67.5(3) . . . . ?
C20 N2 C36 C50 -164.9(3) . . . . ?
C20 C11 C12 C13 -178.3(3) . . . . ?
C20 C11 C12 C17 0.1(4) . . . . ?
C21 N1 C1 C2 18.6(4) . . . . ?
C21 N1 C1 C10 -165.8(2) . . . . ?
C21 C22 C23 C24 179.5(3) . . . . ?
C21 C22 C27 C26 -178.6(3) . . . . ?
C21 C22 C27 C28 6.6(5) . . . . ?
C22 C21 C35 C30 67.0(4) . . . . ?
C22 C21 C35 C34 -111.2(3) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C22 C27 C28 C29 -8.5(5) . . . . ?
C23 C22 C27 C26 4.4(5) . . . . ?
C23 C22 C27 C28 -170.4(3) . . . . ?
C23 C24 C25 C26 2.2(7) . . . . ?
C24 C25 C26 C27 -0.9(6) . . . . ?
C25 C26 C27 C22 -2.5(5) . . . . ?
C25 C26 C27 C28 172.9(3) . . . . ?
C26 C27 C28 C29 176.6(3) . . . . ?
C27 C22 C23 C24 -3.2(5) . . . . ?
C27 C28 C29 C30 59.7(4) . . . . ?
C28 C29 C30 C31 105.8(4) . . . . ?
C28 C29 C30 C35 -70.9(4) . . . . ?
C29 C30 C31 C32 -176.5(3) . . . . ?
C29 C30 C35 C21 -1.2(4) . . . . ?
C29 C30 C35 C34 177.0(3) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C30 C35 C21 -178.0(3) . . . . ?
C31 C30 C35 C34 0.1(5) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C21 177.3(3) . . . . ?
C33 C34 C35 C30 -0.9(5) . . . . ?
C35 C21 C22 C23 122.4(3) . . . . ?
C35 C21 C22 C27 -54.6(4) . . . . ?
C35 C30 C31 C32 0.4(5) . . . . ?
C36 N2 C20 C11 -165.9(3) . . . . ?
C36 N2 C20 C19 19.1(4) . . . . ?
C36 C37 C38 C39 -178.1(3) . . . . ?
C36 C37 C42 C41 178.2(3) . . . . ?
C36 C37 C42 C43 4.1(4) . . . . ?
C37 C36 C50 C45 44.2(4) . . . . ?
C37 C36 C50 C49 -133.8(3) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C37 C42 C43 C44 71.1(4) . . . . ?
C38 C37 C42 C41 -1.8(4) . . . . ?
C38 C37 C42 C43 -175.8(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C41 C42 C37 0.9(5) . . . . ?
C40 C41 C42 C43 174.8(3) . . . . ?
C41 C42 C43 C44 -102.9(4) . . . . ?
C42 C37 C38 C39 1.8(5) . . . . ?
C42 C43 C44 C45 -65.9(4) . . . . ?
C43 C44 C45 C46 -172.1(3) . . . . ?
C43 C44 C45 C50 8.9(5) . . . . ?
C44 C45 C46 C47 179.0(3) . . . . ?
C44 C45 C50 C36 2.6(5) . . . . ?
C44 C45 C50 C49 -179.5(3) . . . . ?
C45 C46 C47 C48 1.2(6) . . . . ?
C46 C45 C50 C36 -176.4(3) . . . . ?
C46 C45 C50 C49 1.5(4) . . . . ?
C46 C47 C48 C49 -0.2(5) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C36 177.5(3) . . . . ?
C48 C49 C50 C45 -0.6(5) . . . . ?
C50 C36 C37 C38 114.4(3) . . . . ?
C50 C36 C37 C42 -65.6(4) . . . . ?
C50 C45 C46 C47 -1.9(5) . . . . ?
C51 O1 C54 C53 -2.1(4) . . . . ?
C51 C52 C53 C54 -37.5(4) . . . . ?
C52 C53 C54 O1 25.3(4) . . . . ?
C54 O1 C51 C52 -22.2(4) . . . . ?
C55 O2 C58 C57 -7.4(3) . . . . ?
C55 C56 C57 C58 35.0(3) . . . . ?
C56 C57 C58 O2 -17.9(3) . . . . ?
C58 O2 C55 C56 30.2(3) . . . . ?
C59 O3 C62 C61 -16.7(5) . . . . ?
C59 O3 C62 C61A 6.1(10) . . . . ?
C59 C60 C61 C62 -43.2(9) . . . . ?
C59 C60A C61A C62 45(2) . . . . ?
C62 O3 C59 C60 -11.2(5) . . . . ?
C62 O3 C59 C60A 23.0(11) . . . . ?
O4 C63 C64 C65 -37.4(14) . . . . ?
C63 O4 C66 C65 18.4(13) . . . . ?
C63 C64 C65 C66 45.9(12) . . . . ?
C64 C65 C66 O4 -39.5(11) . . . . ?
C66 O4 C63 C64 10.2(15) . . . . ?
O4A C63A C64A C65A -62(2) . . . . ?
C63A O4A C66A C65A -47(3) . . . . ?
C63A C64A C65A C66A 39(3) . . . . ?
C64A C65A C66A O4A 2(3) . . . . ?
C66A O4A C63A C64A 67(2) . . . . ?
O6 C71 C72 C73 -16.8(17) . . . . ?
C71 O6 C74 C73 -27.7(16) . . . . ?
C71 C72 C73 C74 -0.6(18) . . . . ?
C72 C73 C74 O6 17.6(18) . . . . ?
C74 O6 C71 C72 27.6(16) . . . . ?
O6A C71A C72A C73A -40(3) . . . . ?
C71A O6A C74A C73A -8(3) . . . . ?
C71A C72A C73A C74A 34(2) . . . . ?
C72A C73A C74A O6A -17(2) . . . . ?
C74A O6A C71A C72A 30(3) . . . . ?
O5 C67 C68 C69 -18.9(13) . . . . ?
C67 O5 C70 C69 -32.0(13) . . . . ?
C67 C68 C69 C70 0.1(16) . . . . ?
C68 C69 C70 O5 19.3(16) . . . . ?
C70 O5 C67 C68 31.3(10) . . . . ?
O5A C67A C68A C69A -48(3) . . . . ?
C67A O5A C70A C69A -46(3) . . . . ?
C67A C68A C69A C70A 19(3) . . . . ?
C68A C69A C70A O5A 15(3) . . . . ?
C70A O5A C67A C68A 58(2) . . . . ?
O7 C75 C76 C77 -3(3) . . . . ?
C75 O7 C78 C77 -21(3) . . . . ?
C75 C76 C77 C78 -10(3) . . . . ?
C76 C77 C78 O7 18(3) . . . . ?
C78 O7 C75 C76 15(2) . . . . ?
O7A C75A C76A C77A 41(3) . . . . ?
C75A O7A C78A C77A 22(4) . . . . ?
C75A C76A C77A C78A -30(3) . . . . ?
C76A C77A C78A O7A 7(3) . . . . ?
C78A O7A C75A C76A -40(3) . . . . ?

_olex2_date_sample_data_collection 2016-07-12
_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_hasj171016a
_database_code_depnum_ccdc_archive 'CCDC 2056453'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H43.516 Ca N4 O2, C4 H10 O'
_chemical_formula_sum            'C50 H53.52 Ca N4 O3'
_chemical_formula_weight         798.57
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H53.5CaN4O3
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.26267(11)
_cell_length_b                   11.38212(12)
_cell_length_c                   32.9097(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4218.79(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19690
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.5110
_cell_measurement_theta_min      4.0620
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1702
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -21 0.0361
7 -2 1 0.1645
0 7 4 0.0328
-1 -6 -12 0.0402
-1 -7 -4 0.0390
7 -1 -7 0.1622
3 0 20 0.0801
-3 -4 16 0.0746
0 7 -10 0.0276
1 -5 14 0.0645
-5 5 -7 0.1149
-4 1 19 0.0889
-6 1 -11 0.1410
0 0 21 0.0308
-4 -6 -9 0.0839
2 6 11 0.0566
4 3 -15 0.1061
1 -6 -13 0.0424
0 -7 7 0.0517
3 -2 19 0.0843
0 5 -15 0.0280
0 3 19 0.0289
-4 5 9 0.1018
1 -3 -20 0.0387
-7 2 8 0.1497
-2 -6 9 0.0556

_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0164 0.9728 -20.9846 -0.2230 -0.9097 -0.3245
6.9940 -1.9930 0.9707 0.1414 0.3797 -0.9086
-0.0033 7.0069 3.9479 -0.9175 0.2104 0.2176
-1.0023 -6.0179 -11.9403 0.7685 -0.6033 -0.2018
-0.9955 -7.0077 -3.9419 0.9361 -0.2599 -0.0916
6.9873 -1.0033 -7.0277 -0.0262 0.0363 -1.0188
3.0111 0.0287 19.9609 0.0296 1.0198 -0.0482
-2.9810 -3.9827 16.0284 0.6579 0.5279 0.5550
-0.0136 6.9886 -10.0373 -0.9772 -0.3995 -0.0132
1.0135 -4.9820 14.0134 0.7087 0.6336 -0.0035
-5.0036 4.9877 -6.9969 -0.6046 -0.5266 0.6228
-3.9820 1.0215 18.9970 0.0217 0.6350 0.8387
-6.0017 0.9806 -10.9593 -0.0690 -0.7710 0.5962
0.0155 0.0274 20.9778 0.0895 0.9149 0.3461
-3.9965 -6.0166 -8.9255 0.8369 -0.6210 0.2255
2.0004 6.0175 10.9354 -0.7913 0.6092 0.0594
3.9814 2.9846 -15.0286 -0.5387 -0.4400 -0.6861
0.9945 -6.0175 -12.9512 0.7271 -0.5478 -0.4702
0.0114 -6.9925 7.0405 0.9644 0.2688 -0.0363
3.0122 -1.9731 18.9756 0.2923 0.9659 -0.1081
-0.0155 4.9816 -15.0183 -0.7315 -0.6277 -0.1389
0.0114 3.0255 18.9594 -0.3196 0.8432 0.3782
-3.9930 5.0094 8.9802 -0.5550 0.2199 0.7606
0.9867 -3.0259 -19.9643 0.2968 -0.8373 -0.5206
-6.9874 2.0048 8.0198 -0.1030 0.0124 1.0570
-1.9856 -5.9914 9.0435 0.8765 0.2621 0.2703

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            40928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.617
_diffrn_reflns_theta_min         4.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  39.00   1.00    5.00    --  -40.90  19.00-150.00  121
  2  ω    -65.00  33.00   1.00    5.00    --  -40.90  38.00  30.00   98
  3  ω     16.00 115.00   1.00    5.00    --   40.90  38.00 120.00   99
  4  ω     23.00  97.00   1.00    5.00    --   40.90-125.00-180.00   74
  5  ω     23.00  97.00   1.00    5.00    --   40.90-125.00 -60.00   74
  6  ω     34.00 132.00   1.00   20.00    --  106.54 -45.00 -60.00   98
  7  ω     24.00 109.00   1.00   20.00    --  106.54 -94.00 -30.00   85
  8  ω     30.00 139.00   1.00   20.00    --  106.54 -77.00  60.00  109
  9  ω     33.00 122.00   1.00   20.00    --  106.54-125.00 -90.00   89
 10  ω     81.00 178.00   1.00   20.00    --  106.54  45.00   0.00   97
 11  ω     81.00 178.00   1.00   20.00    --  106.54  45.00  30.00   97
 12  ω     81.00 178.00   1.00   20.00    --  106.54  45.00 150.00   97
 13  ω     78.00 178.00   1.00   20.00    --  106.54  30.00  90.00  100
 14  ω     94.00 178.00   1.00   20.00    --  106.54 125.00  30.00   84
 15  ω   -114.00 -13.00   1.00    5.00    --  -40.90 -57.00-120.00  101
 16  ω   -117.00 -42.00   1.00    5.00    --  -40.90 -77.00  60.00   75
 17  ω      8.00 117.00   1.00    5.00    --   40.90  77.00-180.00  109
 18  ω      8.00 117.00   1.00    5.00    --   40.90  77.00   0.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0184354000
_diffrn_orient_matrix_UB_12      -0.1334668000
_diffrn_orient_matrix_UB_13      0.0044537000
_diffrn_orient_matrix_UB_21      0.0498069000
_diffrn_orient_matrix_UB_22      0.0055032000
_diffrn_orient_matrix_UB_23      0.0435685000
_diffrn_orient_matrix_UB_31      -0.1260422000
_diffrn_orient_matrix_UB_32      0.0216629000
_diffrn_orient_matrix_UB_33      0.0165653000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                8048
_reflns_number_total             8387
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.048
_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)+(0.0258P)²+1.9598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim O2 \\sim C51 \\sim C45 \\sim C54 \\sim C46 \\sim C53 \\sim C52 \\sim
C44 \\sim C43: within 4A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 4A
3. Others
 Sof(C53)=Sof(H53a)=Sof(H53b)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(O4)=Sof(C54)=
 Sof(H54a)=Sof(H54b)=Sof(C51)=Sof(H51a)=Sof(H51b)=1-FVAR(1)
 Sof(O2)=Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(C45)=Sof(H45a)=Sof(H45b)=Sof(C44)=
 Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C46)=Sof(H46a)=Sof(H46b)=Sof(H46c)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C41(H41a,H41b), C47(H47a,H47b), C49(H49a,H49b), C39(H39a,H39b), C43(H43a,
 H43b), C45(H45a,H45b), C53(H53a,H53b), C52(H52a,H52b), C54(H54a,H54b),
 C51(H51a,H51b)
4.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C3(H3), C13(H13), C38(H38), C16(H16), C2(H2), C37(H37), C19(H19),
 C18(H18), C31(H31), C29(H29), C22(H22), C33(H33), C15(H15), C27(H27), C28(H28),
  C23(H23), C7(H7), C32(H32), C14(H14), C8(H8), C5(H5), C24(H24), C6(H6)
4.c Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c), C48(H48a,H48b,H48c), C42(H42a,H42b,H42c), C40(H40a,H40b,
 H40c), C44(H44a,H44b,H44c), C46(H46a,H46b,H46c)
;
_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
Ca1 Ca 0.48884(4) 0.39011(4) 0.63817(2) 0.02190(11) Uani 1 1 d . . . . .
O1 O 0.63255(16) 0.39031(18) 0.58307(6) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.70414(17) 0.09058(18) 0.51085(6) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.44036(18) 0.58877(18) 0.62777(6) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.6322(2) 0.52760(19) 0.67244(7) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.5237(4) 0.2586(4) 0.69394(13) 0.0290(9) Uani 0.758(6) 1 d . U P A 1
N4 N 0.41228(19) 0.21477(18) 0.59907(6) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.2825(2) 0.36171(18) 0.64538(7) 0.0244(5) Uani 1 1 d . . . . .
C10 C 0.2268(2) 0.5958(2) 0.62045(8) 0.0203(5) Uani 1 1 d . . . . .
C36 C 0.3216(3) 0.0031(2) 0.56916(8) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.291931 -0.069555 0.559193 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5229(2) 0.6730(2) 0.63451(7) 0.0210(5) Uani 1 1 d . . . . .
C20 C 0.2287(2) 0.4377(2) 0.67338(8) 0.0226(5) Uani 1 1 d . . . . .
C34 C 0.2522(2) 0.0708(2) 0.59625(8) 0.0240(5) Uani 1 1 d . . . . .
C3 C 0.2516(3) 0.6781(2) 0.54040(8) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.261403 0.704882 0.513271 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1467(2) 0.5975(2) 0.73346(8) 0.0233(5) Uani 1 1 d . . . . .
C35 C 0.3003(2) 0.1787(2) 0.61014(8) 0.0215(5) Uani 1 1 d . . . . .
C12 C 0.1701(2) 0.6365(2) 0.69326(8) 0.0225(5) Uani 1 1 d . . . . .
C11 C 0.2105(2) 0.5548(2) 0.66309(8) 0.0214(5) Uani 1 1 d . . . . .
C13 C 0.1531(2) 0.7575(2) 0.68453(8) 0.0259(6) Uani 1 1 d . . . . .
H13 H 0.169971 0.786122 0.658036 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2332(2) 0.2562(2) 0.63646(8) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.1362(2) 0.6590(2) 0.55566(8) 0.0261(6) Uani 1 1 d . . . . .
C38 C 0.4736(2) 0.1472(2) 0.57350(8) 0.0249(5) Uani 1 1 d . . . . .
H38 H 0.550886 0.172228 0.565831 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1233(2) 0.6170(2) 0.59606(8) 0.0239(5) Uani 1 1 d . . . . .
C16 C 0.1043(2) 0.6789(2) 0.76273(8) 0.0256(6) Uani 1 1 d . . . . .
H16 H 0.087452 0.652599 0.789512 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3495(2) 0.6587(2) 0.56400(8) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.426051 0.673461 0.553045 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5755(3) 0.4267(3) 0.54588(8) 0.0294(6) Uani 1 1 d . . . . .
H41A H 0.491028 0.444309 0.551627 0.035 Uiso 1 1 calc R U . . .
H41B H 0.577907 0.360879 0.526239 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4311(3) 0.0415(2) 0.55727(8) 0.0267(6) Uani 1 1 d . . . . .
H37 H 0.477297 -0.002320 0.538461 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6257(2) 0.6408(2) 0.65884(8) 0.0223(5) Uani 1 1 d . . . . .
C1 C 0.3393(2) 0.6168(2) 0.60475(7) 0.0208(5) Uani 1 1 d . . . . .
C19 C 0.2036(2) 0.4006(2) 0.71378(8) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.214423 0.320393 0.720796 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1642(2) 0.4773(2) 0.74272(8) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.148480 0.449598 0.769414 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1200(2) 0.2154(2) 0.64830(8) 0.0273(6) Uani 1 1 d . . . . .
H31 H 0.072444 0.262805 0.665585 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7137(3) 0.7253(2) 0.66894(8) 0.0270(6) Uani 1 1 d . . . . .
C29 C 0.7219(3) 0.4981(3) 0.69643(9) 0.0303(6) Uani 1 1 d . . . . .
H29 H 0.725225 0.419687 0.706304 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5169(3) 0.7909(2) 0.62259(8) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.449665 0.816936 0.607676 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1386(3) 0.0345(2) 0.60956(8) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.106281 -0.038466 0.600925 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0874(2) 0.7934(3) 0.75321(9) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.058473 0.846414 0.773198 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8089(3) 0.6881(3) 0.69399(9) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.870355 0.741567 0.700941 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8122(3) 0.5760(3) 0.70807(9) 0.0323(6) Uani 1 1 d . . . . .
H28 H 0.874581 0.550791 0.725455 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6061(3) 0.8714(2) 0.63184(9) 0.0329(6) Uani 1 1 d . . . . .
H23 H 0.598943 0.949775 0.622174 0.040 Uiso 1 1 calc R U . . .
C47 C 0.8210(3) 0.0594(3) 0.52336(9) 0.0318(6) Uani 1 1 d . . . . .
H47A H 0.869444 0.131157 0.527223 0.038 Uiso 1 1 calc R U . . .
H47B H 0.859388 0.010430 0.502254 0.038 Uiso 1 1 calc R U . . .
C7 C -0.0910(3) 0.6218(3) 0.58750(10) 0.0372(7) Uani 1 1 d . . . . .
H7 H -0.168395 0.610602 0.598335 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0762(2) 0.1065(2) 0.63516(9) 0.0293(6) Uani 1 1 d . . . . .
H32 H 0.000233 0.081800 0.644369 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1126(2) 0.8340(2) 0.71372(9) 0.0278(6) Uani 1 1 d . . . . .
H14 H 0.101512 0.914612 0.707227 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0065(2) 0.5987(2) 0.61106(8) 0.0292(6) Uani 1 1 d . . . . .
H8 H -0.004175 0.569809 0.637900 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5757(3) 0.1639(3) 0.45937(9) 0.0354(7) Uani 1 1 d . . . . .
H50A H 0.573254 0.207292 0.433675 0.053 Uiso 1 1 calc R U . . .
H50B H 0.533130 0.208254 0.480323 0.053 Uiso 1 1 calc R U . . .
H50C H 0.537922 0.087004 0.455759 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0334(3) 0.6796(3) 0.53180(10) 0.0344(7) Uani 1 1 d . . . . .
H5 H 0.041689 0.705948 0.504559 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7036(3) 0.8415(3) 0.65437(9) 0.0351(7) Uani 1 1 d . . . . .
H24 H 0.763492 0.897922 0.660110 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7032(3) 0.1470(3) 0.47227(9) 0.0337(7) Uani 1 1 d . . . . .
H49A H 0.745701 0.098089 0.452065 0.040 Uiso 1 1 calc R U . . .
H49B H 0.743743 0.223982 0.474073 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7482(3) 0.3404(3) 0.57636(10) 0.0341(7) Uani 1 1 d . . . . .
H39A H 0.802189 0.400681 0.565030 0.041 Uiso 1 1 calc R U . . .
H39B H 0.742560 0.274948 0.556627 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8135(3) -0.0078(3) 0.56257(10) 0.0395(7) Uani 1 1 d . . . . .
H48A H 0.764853 -0.078200 0.558604 0.059 Uiso 1 1 calc R U . . .
H48B H 0.777365 0.041930 0.583505 0.059 Uiso 1 1 calc R U . . .
H48C H 0.893490 -0.030853 0.571191 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6321(3) 0.5330(3) 0.52679(10) 0.0386(7) Uani 1 1 d . . . . .
H42A H 0.585322 0.557607 0.503155 0.058 Uiso 1 1 calc R U . . .
H42B H 0.712963 0.513527 0.518126 0.058 Uiso 1 1 calc R U . . .
H42C H 0.634797 0.597116 0.546644 0.058 Uiso 1 1 calc R U . . .
C40 C 0.7959(3) 0.2962(3) 0.61582(11) 0.0470(8) Uani 1 1 d . . . . .
H40A H 0.873864 0.260093 0.611351 0.071 Uiso 1 1 calc R U . . .
H40B H 0.741378 0.237556 0.627104 0.071 Uiso 1 1 calc R U . . .
H40C H 0.803902 0.361787 0.634896 0.071 Uiso 1 1 calc R U . . .
C6 C -0.0773(3) 0.6619(3) 0.54754(11) 0.0395(7) Uani 1 1 d . . . . .
H6 H -0.145400 0.676941 0.531307 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4883(5) 0.2938(5) 0.73460(15) 0.0306(10) Uani 0.758(6) 1 d . U P A 1
H43A H 0.408534 0.261237 0.740437 0.037 Uiso 0.758(6) 1 calc R U P A 1
H43B H 0.482341 0.380490 0.735644 0.037 Uiso 0.758(6) 1 calc R U P A 1
C45 C 0.5380(5) 0.1331(5) 0.68930(18) 0.0364(13) Uani 0.758(6) 1 d . U P A 1
H45A H 0.603799 0.106636 0.707017 0.044 Uiso 0.758(6) 1 calc R U P A 1
H45B H 0.560785 0.116122 0.660844 0.044 Uiso 0.758(6) 1 calc R U P A 1
C44 C 0.5731(3) 0.2532(4) 0.76689(12) 0.0333(10) Uani 0.758(6) 1 d . U P A 1
H44A H 0.653421 0.280275 0.760269 0.050 Uiso 0.758(6) 1 calc R U P A 1
H44B H 0.572287 0.167174 0.768243 0.050 Uiso 0.758(6) 1 calc R U P A 1
H44C H 0.549036 0.285614 0.793210 0.050 Uiso 0.758(6) 1 calc R U P A 1
C46 C 0.4273(6) 0.0631(5) 0.69966(16) 0.0538(14) Uani 0.758(6) 1 d . U P A 1
H46A H 0.434782 -0.016664 0.688757 0.081 Uiso 0.758(6) 1 calc R U P A 1
H46B H 0.357662 0.101384 0.687662 0.081 Uiso 0.758(6) 1 calc R U P A 1
H46C H 0.417962 0.059447 0.729237 0.081 Uiso 0.758(6) 1 calc R U P A 1
C53 C 0.4956(16) 0.1670(14) 0.7474(4) 0.050(3) Uani 0.242(6) 1 d . U P A 2
H53A H 0.548371 0.132863 0.768347 0.061 Uiso 0.242(6) 1 calc R U P A 2
H53B H 0.414674 0.175250 0.758792 0.061 Uiso 0.242(6) 1 calc R U P A 2
C52 C 0.5438(18) 0.2875(16) 0.7323(5) 0.040(3) Uani 0.242(6) 1 d . U P A 2
H52A H 0.482317 0.349254 0.734682 0.048 Uiso 0.242(6) 1 calc R U P A 2
H52B H 0.614477 0.311550 0.748133 0.048 Uiso 0.242(6) 1 calc R U P A 2
O4 O 0.5745(11) 0.2671(12) 0.6902(4) 0.027(3) Uani 0.242(6) 1 d . U P A 2
C54 C 0.495(2) 0.0941(17) 0.7104(6) 0.061(4) Uani 0.242(6) 1 d . U P A 2
H54A H 0.511634 0.010976 0.717019 0.073 Uiso 0.242(6) 1 calc R U P A 2
H54B H 0.416509 0.098692 0.696652 0.073 Uiso 0.242(6) 1 calc R U P A 2
C51 C 0.5883(17) 0.1437(19) 0.6846(7) 0.042(4) Uani 0.242(6) 1 d . U P A 2
H51A H 0.667825 0.117232 0.693653 0.050 Uiso 0.242(6) 1 calc R U P A 2
H51B H 0.576871 0.121374 0.655827 0.050 Uiso 0.242(6) 1 calc R U P 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 O1 2.4305(19) . ?
Ca1 N1 2.351(2) . ?
Ca1 N2 2.516(2) . ?
Ca1 O2 2.401(4) . ?
Ca1 N4 2.526(2) . ?
Ca1 N3 2.358(2) . ?
Ca1 O4 2.412(13) . ?
O1 C41 1.443(3) . ?
O1 C39 1.438(3) . ?
O3 C47 1.424(3) . ?
O3 C49 1.423(3) . ?
N1 C21 1.354(3) . ?
N1 C1 1.404(3) . ?
N2 C26 1.366(3) . ?
N2 C29 1.325(3) . ?
O2 C43 1.452(6) . ?
O2 C45 1.445(7) . ?
N4 C35 1.376(3) . ?
N4 C38 1.333(3) . ?
N3 C20 1.402(3) . ?
N3 C30 1.356(3) . ?
C10 C11 1.490(3) . ?
C10 C9 1.435(3) . ?
C10 C1 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C34 1.415(4) . ?
C36 C37 1.366(4) . ?
C21 C26 1.454(3) . ?
C21 C22 1.400(3) . ?
C20 C11 1.390(4) . ?
C20 C19 1.423(4) . ?
C34 C35 1.418(4) . ?
C34 C33 1.414(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(4) . ?
C3 C2 1.367(4) . ?
C17 C12 1.420(4) . ?
C17 C16 1.419(4) . ?
C17 C18 1.416(4) . ?
C35 C30 1.449(4) . ?
C12 C11 1.435(3) . ?
C12 C13 1.420(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C30 C31 1.411(4) . ?
C4 C9 1.420(4) . ?
C4 C5 1.419(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.400(4) . ?
C9 C8 1.421(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.353(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.428(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(4) . ?
C37 H37 0.9500 . ?
C26 C25 1.421(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(4) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.402(4) . ?
C25 C27 1.418(4) . ?
C25 C24 1.411(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.403(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.408(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(4) . ?
C28 H28 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.368(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.502(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C7 C6 1.401(5) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.510(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(5) . ?
C24 H24 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.493(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C6 H6 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.502(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.519(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.56(2) . ?
C53 C54 1.47(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O4 1.45(2) . ?
O4 C51 1.43(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C51 1.47(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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 N2 84.63(7) . . ?
O1 Ca1 N4 81.26(7) . . ?
N1 Ca1 O1 92.59(7) . . ?
N1 Ca1 N2 67.42(7) . . ?
N1 Ca1 O2 138.48(12) . . ?
N1 Ca1 N4 127.32(7) . . ?
N1 Ca1 N3 85.27(7) . . ?
N1 Ca1 O4 139.0(3) . . ?
N2 Ca1 N4 159.86(7) . . ?
O2 Ca1 O1 117.53(11) . . ?
O2 Ca1 N2 86.56(12) . . ?
O2 Ca1 N4 87.30(12) . . ?
N3 Ca1 O1 137.01(7) . . ?
N3 Ca1 N2 132.28(8) . . ?
N3 Ca1 O2 89.93(11) . . ?
N3 Ca1 N4 66.83(7) . . ?
N3 Ca1 O4 104.1(3) . . ?
O4 Ca1 O1 105.3(3) . . ?
O4 Ca1 N2 77.7(3) . . ?
O4 Ca1 N4 92.3(3) . . ?
C41 O1 Ca1 109.65(15) . . ?
C39 O1 Ca1 135.84(17) . . ?
C39 O1 C41 112.7(2) . . ?
C49 O3 C47 112.1(2) . . ?
C21 N1 Ca1 119.84(16) . . ?
C21 N1 C1 119.0(2) . . ?
C1 N1 Ca1 119.04(16) . . ?
C26 N2 Ca1 113.89(16) . . ?
C29 N2 Ca1 126.76(19) . . ?
C29 N2 C26 118.4(2) . . ?
C43 O2 Ca1 119.2(3) . . ?
C45 O2 Ca1 123.6(3) . . ?
C45 O2 C43 113.6(4) . . ?
C35 N4 Ca1 114.45(16) . . ?
C38 N4 Ca1 126.90(18) . . ?
C38 N4 C35 118.0(2) . . ?
C20 N3 Ca1 114.04(16) . . ?
C30 N3 Ca1 120.24(16) . . ?
C30 N3 C20 120.8(2) . . ?
C9 C10 C11 118.6(2) . . ?
C1 C10 C11 121.1(2) . . ?
C1 C10 C9 120.2(2) . . ?
C34 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C34 120.3(3) . . ?
N1 C21 C26 117.3(2) . . ?
N1 C21 C22 126.8(2) . . ?
C22 C21 C26 115.7(2) . . ?
N3 C20 C19 121.1(2) . . ?
C11 C20 N3 119.7(2) . . ?
C11 C20 C19 118.8(2) . . ?
C36 C34 C35 117.7(2) . . ?
C33 C34 C36 122.4(2) . . ?
C33 C34 C35 120.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(2) . . ?
C16 C17 C12 119.4(3) . . ?
C18 C17 C12 118.5(2) . . ?
C18 C17 C16 122.1(2) . . ?
N4 C35 C34 121.6(2) . . ?
N4 C35 C30 117.1(2) . . ?
C34 C35 C30 121.4(2) . . ?
C17 C12 C11 120.1(2) . . ?
C17 C12 C13 117.8(2) . . ?
C13 C12 C11 122.1(2) . . ?
C20 C11 C10 120.8(2) . . ?
C20 C11 C12 120.0(2) . . ?
C12 C11 C10 119.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
N3 C30 C35 117.1(2) . . ?
N3 C30 C31 127.0(2) . . ?
C31 C30 C35 115.8(2) . . ?
C3 C4 C9 118.7(2) . . ?
C3 C4 C5 122.0(3) . . ?
C5 C4 C9 119.4(3) . . ?
N4 C38 H38 118.0 . . ?
N4 C38 C37 124.0(3) . . ?
C37 C38 H38 118.0 . . ?
C4 C9 C10 119.8(2) . . ?
C4 C9 C8 118.0(2) . . ?
C8 C9 C10 122.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
O1 C41 H41A 108.9 . . ?
O1 C41 H41B 108.9 . . ?
O1 C41 C42 113.3(2) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C36 C37 C38 118.3(2) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
N2 C26 C21 117.5(2) . . ?
N2 C26 C25 121.6(2) . . ?
C25 C26 C21 120.9(2) . . ?
N1 C1 C2 121.2(2) . . ?
C10 C1 N1 120.0(2) . . ?
C10 C1 C2 118.7(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C27 C25 C26 117.5(2) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 C27 122.6(3) . . ?
N2 C29 H29 118.1 . . ?
N2 C29 C28 123.7(3) . . ?
C28 C29 H29 118.1 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.8 . . ?
C34 C33 H33 120.7 . . ?
C32 C33 C34 118.7(2) . . ?
C32 C33 H33 120.7 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C25 C27 H27 120.0 . . ?
C28 C27 C25 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.6 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.6 . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
O3 C47 H47A 109.9 . . ?
O3 C47 H47B 109.9 . . ?
O3 C47 C48 108.8(2) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32 118.7 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
O3 C49 C50 108.4(2) . . ?
O3 C49 H49A 110.0 . . ?
O3 C49 H49B 110.0 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O1 C39 H39A 109.9 . . ?
O1 C39 H39B 109.9 . . ?
O1 C39 C40 109.0(3) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
O2 C43 H43A 109.0 . . ?
O2 C43 H43B 109.0 . . ?
O2 C43 C44 113.1(4) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
O2 C45 H45A 108.8 . . ?
O2 C45 H45B 108.8 . . ?
O2 C45 C46 113.8(5) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H53A C53 H53B 109.0 . . ?
C52 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C54 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C54 C53 C52 103.6(13) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
O4 C52 C53 104.4(14) . . ?
O4 C52 H52A 110.9 . . ?
O4 C52 H52B 110.9 . . ?
C52 O4 Ca1 119.4(10) . . ?
C51 O4 Ca1 121.7(12) . . ?
C51 O4 C52 107.8(14) . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C51 C54 C53 104.8(17) . . ?
C51 C54 H54A 110.8 . . ?
C51 C54 H54B 110.8 . . ?
O4 C51 C54 103.1(17) . . ?
O4 C51 H51A 111.1 . . ?
O4 C51 H51B 111.1 . . ?
C54 C51 H51A 111.1 . . ?
C54 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?

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 C41 C42 122.2(2) . . . . ?
Ca1 O1 C39 C40 -12.5(4) . . . . ?
Ca1 N1 C21 C26 -17.5(3) . . . . ?
Ca1 N1 C21 C22 166.7(2) . . . . ?
Ca1 N1 C1 C10 70.7(3) . . . . ?
Ca1 N1 C1 C2 -104.6(2) . . . . ?
Ca1 N2 C26 C21 13.8(3) . . . . ?
Ca1 N2 C26 C25 -168.0(2) . . . . ?
Ca1 N2 C29 C28 166.8(2) . . . . ?
Ca1 O2 C43 C44 -143.5(3) . . . . ?
Ca1 O2 C45 C46 -100.7(5) . . . . ?
Ca1 N4 C35 C34 -169.31(19) . . . . ?
Ca1 N4 C35 C30 11.1(3) . . . . ?
Ca1 N4 C38 C37 170.41(19) . . . . ?
Ca1 N3 C20 C11 74.5(3) . . . . ?
Ca1 N3 C20 C19 -98.8(2) . . . . ?
Ca1 N3 C30 C35 -20.7(3) . . . . ?
Ca1 N3 C30 C31 163.0(2) . . . . ?
Ca1 O4 C51 C54 -105.8(14) . . . . ?
N1 C21 C26 N2 1.2(3) . . . . ?
N1 C21 C26 C25 -177.0(2) . . . . ?
N1 C21 C22 C23 178.6(3) . . . . ?
N2 C26 C25 C27 -0.4(4) . . . . ?
N2 C26 C25 C24 -179.9(3) . . . . ?
N2 C29 C28 C27 -0.3(5) . . . . ?
N4 C35 C30 N3 5.0(4) . . . . ?
N4 C35 C30 C31 -178.2(2) . . . . ?
N4 C38 C37 C36 -2.0(4) . . . . ?
N3 C20 C11 C10 11.2(4) . . . . ?
N3 C20 C11 C12 -171.8(2) . . . . ?
N3 C20 C19 C18 172.2(3) . . . . ?
N3 C30 C31 C32 176.3(3) . . . . ?
C10 C9 C8 C7 178.6(3) . . . . ?
C36 C34 C35 N4 -2.4(4) . . . . ?
C36 C34 C35 C30 177.2(2) . . . . ?
C36 C34 C33 C32 -178.7(3) . . . . ?
C21 N1 C1 C10 -126.0(3) . . . . ?
C21 N1 C1 C2 58.7(3) . . . . ?
C21 C26 C25 C27 177.8(2) . . . . ?
C21 C26 C25 C24 -1.7(4) . . . . ?
C21 C22 C23 C24 -2.3(5) . . . . ?
C20 N3 C30 C35 -174.4(2) . . . . ?
C20 N3 C30 C31 9.2(4) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C34 C36 C37 C38 1.9(4) . . . . ?
C34 C35 C30 N3 -174.6(2) . . . . ?
C34 C35 C30 C31 2.2(4) . . . . ?
C34 C33 C32 C31 0.7(4) . . . . ?
C3 C4 C9 C10 0.4(4) . . . . ?
C3 C4 C9 C8 179.7(2) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C3 C2 C1 N1 175.2(2) . . . . ?
C3 C2 C1 C10 -0.1(4) . . . . ?
C17 C12 C11 C10 176.0(2) . . . . ?
C17 C12 C11 C20 -1.1(4) . . . . ?
C17 C12 C13 C14 -1.5(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C35 N4 C38 C37 -0.1(4) . . . . ?
C35 C34 C33 C32 1.4(4) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C12 C17 C16 C15 -1.0(4) . . . . ?
C12 C17 C18 C19 0.5(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C11 C10 C9 C4 178.4(2) . . . . ?
C11 C10 C9 C8 -0.9(4) . . . . ?
C11 C10 C1 N1 6.1(4) . . . . ?
C11 C10 C1 C2 -178.5(2) . . . . ?
C11 C20 C19 C18 -1.2(4) . . . . ?
C11 C12 C13 C14 179.0(2) . . . . ?
C13 C12 C11 C10 -4.6(4) . . . . ?
C13 C12 C11 C20 178.3(2) . . . . ?
C30 N3 C20 C11 -130.3(3) . . . . ?
C30 N3 C20 C19 56.4(4) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C4 C3 C2 C1 0.9(4) . . . . ?
C4 C9 C8 C7 -0.7(4) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C38 N4 C35 C34 2.4(4) . . . . ?
C38 N4 C35 C30 -177.2(2) . . . . ?
C9 C10 C11 C20 103.2(3) . . . . ?
C9 C10 C11 C12 -73.8(3) . . . . ?
C9 C10 C1 N1 -175.9(2) . . . . ?
C9 C10 C1 C2 -0.5(4) . . . . ?
C9 C4 C5 C6 1.4(4) . . . . ?
C16 C17 C12 C11 -178.6(2) . . . . ?
C16 C17 C12 C13 1.9(4) . . . . ?
C16 C17 C18 C19 179.1(3) . . . . ?
C16 C15 C14 C13 0.8(4) . . . . ?
C2 C3 C4 C9 -1.1(4) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C41 O1 C39 C40 -175.2(3) . . . . ?
C37 C36 C34 C35 0.2(4) . . . . ?
C37 C36 C34 C33 -179.7(3) . . . . ?
C26 N2 C29 C28 -1.3(4) . . . . ?
C26 C21 C22 C23 2.8(4) . . . . ?
C26 C25 C27 C28 -1.3(4) . . . . ?
C26 C25 C24 C23 2.4(5) . . . . ?
C1 N1 C21 C26 179.4(2) . . . . ?
C1 N1 C21 C22 3.6(4) . . . . ?
C1 C10 C11 C20 -78.8(3) . . . . ?
C1 C10 C11 C12 104.2(3) . . . . ?
C1 C10 C9 C4 0.4(4) . . . . ?
C1 C10 C9 C8 -178.9(2) . . . . ?
C19 C20 C11 C10 -175.3(2) . . . . ?
C19 C20 C11 C12 1.7(4) . . . . ?
C18 C17 C12 C11 0.0(4) . . . . ?
C18 C17 C12 C13 -179.4(2) . . . . ?
C18 C17 C16 C15 -179.6(3) . . . . ?
C25 C27 C28 C29 1.7(5) . . . . ?
C29 N2 C26 C21 -176.5(2) . . . . ?
C29 N2 C26 C25 1.7(4) . . . . ?
C22 C21 C26 N2 177.4(2) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C33 C34 C35 N4 177.5(2) . . . . ?
C33 C34 C35 C30 -2.9(4) . . . . ?
C27 C25 C24 C23 -177.1(3) . . . . ?
C47 O3 C49 C50 173.5(2) . . . . ?
C8 C7 C6 C5 -0.7(5) . . . . ?
C5 C4 C9 C10 180.0(2) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
C24 C25 C27 C28 178.2(3) . . . . ?
C49 O3 C47 C48 -175.6(2) . . . . ?
C39 O1 C41 C42 -70.5(3) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C43 O2 C45 C46 57.6(6) . . . . ?
C45 O2 C43 C44 57.2(6) . . . . ?
C53 C52 O4 Ca1 124.4(12) . . . . ?
C53 C52 O4 C51 -20.2(17) . . . . ?
C53 C54 C51 O4 -40.4(19) . . . . ?
C52 C53 C54 C51 27(2) . . . . ?
C52 O4 C51 C54 37.8(18) . . . . ?
C54 C53 C52 O4 -5.0(19) . . . . ?

_olex2_date_sample_data_collection 2017-10-16
_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_hasj170516a
_database_code_depnum_ccdc_archive 'CCDC 2056452'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H48 Ca N2 O2 P2, C6 H6'
_chemical_formula_sum            'C58 H54 Ca N2 O2 P2'
_chemical_formula_weight         913.05
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H54CaN2O2P2
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'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.5914(3)
_cell_length_b                   20.9696(3)
_cell_length_c                   22.3214(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9638.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33350
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.4820
_cell_measurement_theta_min      3.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 -8 0.0933
-6 0 13 0.0473
7 0 13 0.0603
-7 0 -12 0.0525
0 7 12 0.0494
-1 3 -14 0.0316
-13 0 1 0.0928
0 -13 6 0.0990
0 12 -6 0.0833
-11 8 -1 0.1177
1 0 -14 0.0166
11 -8 1 0.1367
0 -1 14 0.0180
0 12 7 0.0761
-11 0 8 0.0799
0 -12 -7 0.0985
13 0 0 0.1081

_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.0077 0.0083 -7.9830 0.0717 0.4336 0.8895
-6.0136 -0.0126 12.9804 -0.4652 -0.1118 -0.8822
6.9851 -0.0118 12.9893 -0.8470 0.5372 -0.2654
-6.9862 0.0108 -11.9905 0.7977 -0.5228 0.2195
-0.0264 6.9870 11.9850 -0.2945 0.5395 -0.7542
-0.9903 3.0124 -13.9843 0.8477 -0.0952 0.5092
-12.9999 -0.0018 0.9899 0.3324 -0.6345 -0.6627
0.0182 -13.0025 5.9942 -0.8487 -0.5934 0.1005
-0.0163 12.0028 -5.9941 0.8062 0.5411 -0.0716
-11.0131 7.9983 -1.0071 0.7125 -0.1451 -0.7075
1.0152 0.0133 -13.9826 0.6614 -0.1523 0.6909
11.0131 -7.9983 1.0071 -0.7125 0.1451 0.7075
-0.0134 -1.0130 13.9834 -0.7333 0.1499 -0.6145
-0.0305 11.9905 6.9904 0.1647 0.7289 -0.6691
-11.0077 -0.0083 7.9830 -0.0717 -0.4336 -0.8895
0.0305 -11.9905 -6.9904 -0.1647 -0.7289 0.6691
12.9988 0.0009 0.0089 -0.3818 0.6490 0.6167

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.684
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00   15.00    --  -41.15 -57.00-120.00  101
  2  ω    -54.00  33.00   1.00   15.00    --  -41.15  38.00  30.00   87
  3  ω    -79.00  -2.00   1.00   15.00    --  -41.15 125.00   0.00   77
  4  ω     31.00  81.00   1.00   15.00    --   41.15-125.00 150.00   50
  5  ω     32.00 109.00   1.00   15.00    --   41.15  38.00 120.00   77
  6  ω     76.00 170.00   1.00   60.00    --  106.54  68.00   6.00   94
  7  ω     33.00 126.00   1.00   60.00    --  106.54 -68.00-126.00   93
  8  ω     34.00 117.00   1.00   60.00    --  106.54 -45.00  90.00   83
  9  ω     78.00 168.00   1.00   60.00    --  106.54  30.00 150.00   90
 10  ω     94.00 168.00   1.00   60.00    --  106.54  45.00 -90.00   74
 11  ω    136.00 176.00   1.00   60.00    --  106.54  61.00  90.00   40
 12  ω     77.00 113.00   1.00   60.00    --  106.54  61.00  90.00   36
 13  ω     80.00 176.00   1.00   60.00    --  106.54  30.00 -30.00   96
 14  ω     91.00 178.00   1.00   60.00    --  106.54  45.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0293399000
_diffrn_orient_matrix_UB_12      0.0424606000
_diffrn_orient_matrix_UB_13      -0.0493918000
_diffrn_orient_matrix_UB_21      0.0499129000
_diffrn_orient_matrix_UB_22      0.0524241000
_diffrn_orient_matrix_UB_23      0.0145652000
_diffrn_orient_matrix_UB_31      0.0474778000
_diffrn_orient_matrix_UB_32      -0.0288690000
_diffrn_orient_matrix_UB_33      -0.0459937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                18378
_reflns_number_total             19026
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 8055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0000(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         19026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.023
_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)+(0.0384P)²+2.3684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C97(H97A,H97B), C46(H46A,H46B), C49(H49A,H49B), C99(H99A,
 H99B), C103(H10A,H10B), C47(H47A,H47B), C100(H10C,H10D), C98(H98A,H98B),
 C102(H10E,H10F), C101(H10G,H10H), C51(H51A,H51B), C50(H50A,H50B), C48(H48A,
 H48B), C104(H10I,H10J), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C88(H88), C32(H32), C60(H60), C31(H31), C19(H19), C14(H14), C87(H87),
 C86(H86), C13(H13), C66(H66), C70(H70), C116(H116), C26(H26), C2(H2), C55(H55),
  C71(H71), C3(H3), C65(H65), C90(H90), C8(H8), C6(H6), C89(H89), C29(H29),
 C7(H7), C34(H34), C5(H5), C115(H115), C28(H28), C114(H114), C35(H35), C59(H59),
  C54(H54), C38(H38), C30(H30), C113(H113), C84(H84), C18(H18), C68(H68),
 C111(H111), C22(H22), C58(H58), C92(H92), C16(H16), C25(H25), C57(H57),
 C69(H69), C17(H17), C112(H112), C105(H105), C36(H36), C24(H24), C23(H23),
 C94(H94), C93(H93), C78(H78), C96(H96), C106(H106), C107(H107), C76(H76),
 C37(H37), C83(H83), C110(H110), C74(H74), C109(H109), C41(H41), C82(H82),
 C95(H95), C108(H108), C40(H40), C75(H75), C77(H77), C80(H80), C81(H81),
 C44(H44), C43(H43), C42(H42)
;
_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
Ca1 Ca 0.42879(2) 0.19275(2) 0.45741(2) 0.01888(9) Uani 1 1 d . . . . .
Ca2 Ca 0.34807(2) 0.24261(2) 0.92190(2) 0.02182(9) Uani 1 1 d . . . . .
P4 P 0.34526(3) 0.40405(2) 0.98925(2) 0.01907(10) Uani 1 1 d . . . . .
P1 P 0.41280(3) 0.23114(3) 0.29594(2) 0.01983(11) Uani 1 1 d . . . . .
P2 P 0.51289(3) 0.18420(3) 0.60280(3) 0.02605(12) Uani 1 1 d . . . . .
P3 P 0.29005(3) 0.08115(3) 0.89494(3) 0.02468(12) Uani 1 1 d . . . . .
O4 O 0.44250(8) 0.21080(9) 0.96698(8) 0.0310(4) Uani 1 1 d . . . . .
O3 O 0.36001(8) 0.28666(9) 0.82840(7) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.39423(8) 0.08794(8) 0.45088(9) 0.0333(4) Uani 1 1 d . . . . .
O1 O 0.34540(8) 0.25771(8) 0.48606(8) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.45335(9) 0.22656(8) 0.36130(8) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.31348(9) 0.33256(8) 0.97184(8) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.50899(9) 0.20400(9) 0.52985(8) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.28134(9) 0.15493(8) 0.92350(8) 0.0228(4) Uani 1 1 d . . . . .
C4 C 0.54124(11) 0.39328(10) 0.43211(10) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.48327(10) 0.28127(10) 0.38280(9) 0.0180(4) Uani 1 1 d . . . . .
C9 C 0.56547(10) 0.33162(10) 0.44707(9) 0.0200(4) Uani 1 1 d . . . . .
C88 C 0.42069(12) 0.37370(13) 1.18282(10) 0.0306(5) Uani 1 1 d . . . . .
H88 H 0.435654 0.368222 1.222750 0.037 Uiso 1 1 calc R U . . .
C61 C 0.21605(10) 0.23685(11) 1.05876(9) 0.0201(4) Uani 1 1 d . . . . .
C64 C 0.25300(10) 0.32856(10) 0.94406(9) 0.0178(4) Uani 1 1 d . . . . .
C32 C 0.30439(11) 0.15206(11) 0.32967(10) 0.0234(4) Uani 1 1 d . . . . .
H32 H 0.332318 0.116243 0.325713 0.028 Uiso 1 1 calc R U . . .
C11 C 0.56483(10) 0.21107(10) 0.43535(9) 0.0179(4) Uani 1 1 d . . . . .
C60 C 0.18745(11) 0.29542(11) 1.07604(10) 0.0246(4) Uani 1 1 d . . . . .
H60 H 0.179352 0.326958 1.046412 0.030 Uiso 1 1 calc R U . . .
C31 C 0.24059(12) 0.14326(12) 0.34797(11) 0.0271(5) Uani 1 1 d . . . . .
H31 H 0.225108 0.101548 0.356426 0.033 Uiso 1 1 calc R U . . .
C85 C 0.37714(10) 0.38923(10) 1.06477(10) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.61696(11) 0.21337(12) 0.33434(10) 0.0248(5) Uani 1 1 d . . . . .
H19 H 0.601534 0.255531 0.327989 0.030 Uiso 1 1 calc R U . . .
C12 C 0.55496(10) 0.17962(10) 0.49001(10) 0.0186(4) Uani 1 1 d . . . . .
C15 C 0.63139(10) 0.12086(11) 0.39878(11) 0.0232(4) Uani 1 1 d . . . . .
C14 C 0.62316(10) 0.09110(10) 0.45535(11) 0.0237(4) Uani 1 1 d . . . . .
H14 H 0.643107 0.051020 0.462772 0.028 Uiso 1 1 calc R U . . .
C87 C 0.37613(12) 0.33134(13) 1.15854(11) 0.0295(5) Uani 1 1 d . . . . .
H87 H 0.360066 0.297089 1.182131 0.035 Uiso 1 1 calc R U . . .
C86 C 0.35485(11) 0.33879(11) 1.09971(10) 0.0245(4) Uani 1 1 d . . . . .
H86 H 0.324841 0.309162 1.083275 0.029 Uiso 1 1 calc R U . . .
C13 C 0.58705(11) 0.11916(10) 0.49923(10) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.582878 0.098398 0.536858 0.027 Uiso 1 1 calc R U . . .
C33 C 0.52593(11) 0.26206(12) 0.64029(10) 0.0253(5) Uani 1 1 d . . . . .
C66 C 0.17138(11) 0.36984(10) 0.87427(10) 0.0217(4) Uani 1 1 d . . . . .
H66 H 0.156689 0.403090 0.848736 0.026 Uiso 1 1 calc R U . . .
C10 C 0.53563(10) 0.27560(10) 0.42295(9) 0.0173(4) Uani 1 1 d . . . . .
C70 C 0.05860(11) 0.20375(11) 0.89586(11) 0.0271(5) Uani 1 1 d . . . . .
H70 H 0.032757 0.166696 0.901475 0.032 Uiso 1 1 calc R U . . .
C21 C 0.43383(11) 0.15570(11) 0.25955(10) 0.0238(4) Uani 1 1 d . . . . .
C62 C 0.23360(10) 0.22357(10) 0.99765(9) 0.0186(4) Uani 1 1 d . . . . .
C116 C 0.33156(12) 0.48247(12) 0.62531(11) 0.0289(5) Uani 1 1 d . . . . .
H116 H 0.314313 0.477270 0.664479 0.035 Uiso 1 1 calc R U . . .
C26 C 0.48487(12) 0.11771(11) 0.27911(11) 0.0276(5) Uani 1 1 d . . . . .
H26 H 0.508008 0.128899 0.314401 0.033 Uiso 1 1 calc R U . . .
C27 C 0.32793(10) 0.21305(11) 0.31701(9) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.45919(11) 0.34420(10) 0.36989(10) 0.0220(4) Uani 1 1 d . . . . .
H2 H 0.423039 0.348734 0.343798 0.026 Uiso 1 1 calc R U . . .
C55 C 0.25414(12) 0.13106(12) 1.08707(11) 0.0276(5) Uani 1 1 d . . . . .
H55 H 0.261275 0.099308 1.116707 0.033 Uiso 1 1 calc R U . . .
C63 C 0.21577(10) 0.27286(9) 0.95146(9) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.60428(10) 0.18249(10) 0.38977(10) 0.0198(4) Uani 1 1 d . . . . .
C71 C 0.11563(11) 0.21057(11) 0.92741(10) 0.0223(4) Uani 1 1 d . . . . .
H71 H 0.128453 0.178104 0.954632 0.027 Uiso 1 1 calc R U . . .
C53 C 0.26051(10) 0.16453(10) 0.98209(10) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.48655(11) 0.39732(10) 0.39385(10) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.468664 0.437942 0.384773 0.029 Uiso 1 1 calc R U . . .
C65 C 0.22863(11) 0.37696(10) 0.90431(9) 0.0206(4) Uani 1 1 d . . . . .
H65 H 0.253071 0.414942 0.898824 0.025 Uiso 1 1 calc R U . . .
C90 C 0.42124(11) 0.43220(11) 1.09018(11) 0.0252(5) Uani 1 1 d . . . . .
H90 H 0.436329 0.467374 1.067248 0.030 Uiso 1 1 calc R U . . .
C72 C 0.15566(10) 0.26511(10) 0.92010(9) 0.0187(4) Uani 1 1 d . . . . .
C8 C 0.62072(11) 0.32882(11) 0.48483(10) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.637710 0.288404 0.495957 0.030 Uiso 1 1 calc R U . . .
C56 C 0.22693(11) 0.19047(11) 1.10425(10) 0.0246(4) Uani 1 1 d . . . . .
C45 C 0.27768(11) 0.23994(11) 0.49185(11) 0.0274(5) Uani 1 1 d . . . . .
H45A H 0.271052 0.212362 0.527322 0.033 Uiso 1 1 calc R U . . .
H45B H 0.262633 0.216874 0.455728 0.033 Uiso 1 1 calc R U . . .
C67 C 0.13340(11) 0.31389(11) 0.88035(10) 0.0213(4) Uani 1 1 d . . . . .
C6 C 0.62613(13) 0.44342(12) 0.49061(12) 0.0319(5) Uani 1 1 d . . . . .
H6 H 0.647065 0.480791 0.504943 0.038 Uiso 1 1 calc R U . . .
C89 C 0.44321(12) 0.42407(12) 1.14842(11) 0.0298(5) Uani 1 1 d . . . . .
H89 H 0.473817 0.453147 1.164797 0.036 Uiso 1 1 calc R U . . .
C29 C 0.22162(12) 0.25567(12) 0.34102(11) 0.0298(5) Uani 1 1 d . . . . .
H29 H 0.193379 0.291281 0.344706 0.036 Uiso 1 1 calc R U . . .
C7 C 0.65030(12) 0.38316(12) 0.50571(11) 0.0296(5) Uani 1 1 d . . . . .
H7 H 0.687521 0.379800 0.530657 0.036 Uiso 1 1 calc R U . . .
C73 C 0.36773(12) 0.08905(11) 0.85403(10) 0.0266(5) Uani 1 1 d . . . . .
C34 C 0.52363(11) 0.31982(12) 0.60999(11) 0.0266(5) Uani 1 1 d . . . . .
H34 H 0.510806 0.320621 0.569118 0.032 Uiso 1 1 calc R U . . .
C5 C 0.57222(13) 0.44824(11) 0.45509(11) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.555318 0.489195 0.445723 0.034 Uiso 1 1 calc R U . . .
C115 C 0.38890(12) 0.45212(12) 0.60928(12) 0.0292(5) Uani 1 1 d . . . . .
H115 H 0.410727 0.425855 0.637513 0.035 Uiso 1 1 calc R U . . .
C28 C 0.28565(11) 0.26462(11) 0.32253(10) 0.0258(5) Uani 1 1 d . . . . .
H28 H 0.300643 0.306396 0.313584 0.031 Uiso 1 1 calc R U . . .
C114 C 0.41446(12) 0.45995(12) 0.55233(11) 0.0297(5) Uani 1 1 d . . . . .
H114 H 0.453869 0.439377 0.541543 0.036 Uiso 1 1 calc R U . . .
C35 C 0.53987(12) 0.37661(13) 0.63867(12) 0.0312(5) Uani 1 1 d . . . . .
H35 H 0.538316 0.415698 0.617204 0.037 Uiso 1 1 calc R U . . .
C59 C 0.17116(12) 0.30779(13) 1.13433(11) 0.0319(5) Uani 1 1 d . . . . .
H59 H 0.151334 0.347266 1.144413 0.038 Uiso 1 1 calc R U . . .
C54 C 0.27020(11) 0.11853(11) 1.02936(11) 0.0246(5) Uani 1 1 d . . . . .
H54 H 0.288409 0.078186 1.019722 0.030 Uiso 1 1 calc R U . . .
C38 C 0.54539(11) 0.26243(13) 0.70063(11) 0.0298(5) Uani 1 1 d . . . . .
H38 H 0.547989 0.223325 0.721983 0.036 Uiso 1 1 calc R U . . .
C30 C 0.19922(11) 0.19537(13) 0.35396(11) 0.0294(5) Uani 1 1 d . . . . .
H30 H 0.155707 0.189342 0.366922 0.035 Uiso 1 1 calc R U . . .
C113 C 0.38214(13) 0.49801(12) 0.51119(11) 0.0308(5) Uani 1 1 d . . . . .
H113 H 0.399520 0.503707 0.472130 0.037 Uiso 1 1 calc R U . . .
C91 C 0.42367(11) 0.40769(11) 0.94829(10) 0.0242(4) Uani 1 1 d . . . . .
C79 C 0.23559(13) 0.08237(12) 0.82920(11) 0.0301(5) Uani 1 1 d . . . . .
C84 C 0.19505(13) 0.13325(13) 0.81622(12) 0.0336(5) Uani 1 1 d . . . . .
H84 H 0.196496 0.170386 0.840559 0.040 Uiso 1 1 calc R U . . .
C18 C 0.65117(12) 0.18321(13) 0.28982(11) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.659387 0.204805 0.253189 0.038 Uiso 1 1 calc R U . . .
C68 C 0.07445(11) 0.30540(11) 0.84849(10) 0.0254(5) Uani 1 1 d . . . . .
H68 H 0.059871 0.337825 0.821978 0.031 Uiso 1 1 calc R U . . .
C111 C 0.29949(12) 0.52050(12) 0.58376(12) 0.0320(5) Uani 1 1 d . . . . .
H111 H 0.260302 0.541511 0.594478 0.038 Uiso 1 1 calc R U . . .
C22 C 0.40123(12) 0.13946(13) 0.20663(11) 0.0316(5) Uani 1 1 d . . . . .
H22 H 0.366981 0.165796 0.192458 0.038 Uiso 1 1 calc R U . . .
C58 C 0.18352(13) 0.26251(14) 1.17949(11) 0.0348(6) Uani 1 1 d . . . . .
H58 H 0.173248 0.271785 1.220062 0.042 Uiso 1 1 calc R U . . .
C92 C 0.47740(11) 0.36904(11) 0.96093(11) 0.0261(5) Uani 1 1 d . . . . .
H92 H 0.474912 0.338611 0.992371 0.031 Uiso 1 1 calc R U . . .
C16 C 0.66517(11) 0.09068(13) 0.35132(12) 0.0309(5) Uani 1 1 d . . . . .
H16 H 0.681838 0.048846 0.356822 0.037 Uiso 1 1 calc R U . . .
C97 C 0.30922(13) 0.29835(14) 0.78518(12) 0.0364(6) Uani 1 1 d . . . . .
H97A H 0.266423 0.302454 0.805030 0.044 Uiso 1 1 calc R U . . .
H97B H 0.307054 0.263693 0.755131 0.044 Uiso 1 1 calc R U . . .
C25 C 0.50223(14) 0.06330(12) 0.24717(13) 0.0362(6) Uani 1 1 d . . . . .
H25 H 0.537022 0.037312 0.260771 0.043 Uiso 1 1 calc R U . . .
C57 C 0.21052(13) 0.20492(13) 1.16443(11) 0.0328(5) Uani 1 1 d . . . . .
H57 H 0.218371 0.174171 1.194842 0.039 Uiso 1 1 calc R U . . .
C69 C 0.03823(11) 0.25107(12) 0.85541(11) 0.0276(5) Uani 1 1 d . . . . .
H69 H -0.000523 0.245416 0.832945 0.033 Uiso 1 1 calc R U . . .
C17 C 0.67410(12) 0.12085(14) 0.29786(13) 0.0360(6) Uani 1 1 d . . . . .
H17 H 0.695845 0.099621 0.266059 0.043 Uiso 1 1 calc R U . . .
C112 C 0.32475(13) 0.52763(12) 0.52692(12) 0.0342(6) Uani 1 1 d . . . . .
H112 H 0.302468 0.553134 0.498369 0.041 Uiso 1 1 calc R U . . .
C105 C 0.22987(17) 0.44318(14) 0.37262(14) 0.0450(7) Uani 1 1 d . . . . .
H105 H 0.217687 0.445701 0.413601 0.054 Uiso 1 1 calc R U . . .
C36 C 0.55837(12) 0.37636(14) 0.69866(13) 0.0352(6) Uani 1 1 d . . . . .
H36 H 0.569184 0.415119 0.718304 0.042 Uiso 1 1 calc R U . . .
C24 C 0.46854(15) 0.04697(14) 0.19520(14) 0.0417(7) Uani 1 1 d . . . . .
H24 H 0.479971 0.009453 0.173801 0.050 Uiso 1 1 calc R U . . .
C23 C 0.41848(14) 0.08525(14) 0.17470(12) 0.0394(6) Uani 1 1 d . . . . .
H23 H 0.396033 0.074470 0.138927 0.047 Uiso 1 1 calc R U . . .
C94 C 0.53895(14) 0.41904(16) 0.88235(13) 0.0438(7) Uani 1 1 d . . . . .
H94 H 0.578151 0.423160 0.860250 0.053 Uiso 1 1 calc R U . . .
C93 C 0.53444(12) 0.37477(13) 0.92787(12) 0.0342(6) Uani 1 1 d . . . . .
H93 H 0.570445 0.348044 0.936705 0.041 Uiso 1 1 calc R U . . .
C46 C 0.24145(13) 0.30267(14) 0.49896(16) 0.0441(7) Uani 1 1 d . . . . .
H46A H 0.227943 0.319829 0.459570 0.053 Uiso 1 1 calc R U . . .
H46B H 0.202556 0.297336 0.524553 0.053 Uiso 1 1 calc R U . . .
C49 C 0.33628(13) 0.05638(14) 0.47179(15) 0.0420(7) Uani 1 1 d . . . . .
H49A H 0.301934 0.057159 0.440760 0.050 Uiso 1 1 calc R U . . .
H49B H 0.319527 0.076947 0.508601 0.050 Uiso 1 1 calc R U . . .
C78 C 0.37478(14) 0.13054(14) 0.80584(12) 0.0366(6) Uani 1 1 d . . . . .
H78 H 0.338826 0.155634 0.793372 0.044 Uiso 1 1 calc R U . . .
C99 C 0.40311(14) 0.35474(15) 0.75352(13) 0.0398(6) Uani 1 1 d . . . . .
H99A H 0.416856 0.336627 0.714571 0.048 Uiso 1 1 calc R U . . .
H99B H 0.424052 0.396858 0.758871 0.048 Uiso 1 1 calc R U . . .
C96 C 0.42909(14) 0.45176(13) 0.90192(13) 0.0377(6) Uani 1 1 d . . . . .
H96 H 0.393165 0.478400 0.892608 0.045 Uiso 1 1 calc R U . . .
C103 C 0.53565(14) 0.14615(14) 0.98207(15) 0.0434(7) Uani 1 1 d . . . . .
H10A H 0.552690 0.110075 0.958164 0.052 Uiso 1 1 calc R U . . .
H10B H 0.571460 0.164326 1.006243 0.052 Uiso 1 1 calc R U . . .
C106 C 0.18444(16) 0.42654(14) 0.33022(15) 0.0455(7) Uani 1 1 d . . . . .
H106 H 0.140998 0.417565 0.341807 0.055 Uiso 1 1 calc R U . . .
C107 C 0.20238(17) 0.42297(15) 0.27074(15) 0.0490(8) Uani 1 1 d . . . . .
H107 H 0.171180 0.411605 0.241257 0.059 Uiso 1 1 calc R U . . .
C76 C 0.48644(16) 0.09897(18) 0.79361(14) 0.0495(8) Uani 1 1 d . . . . .
H76 H 0.526198 0.100812 0.772080 0.059 Uiso 1 1 calc R U . . .
C37 C 0.56085(13) 0.31897(14) 0.72947(11) 0.0344(6) Uani 1 1 d . . . . .
H37 H 0.573182 0.318414 0.770478 0.041 Uiso 1 1 calc R U . . .
C47 C 0.29049(13) 0.34547(13) 0.52834(16) 0.0424(7) Uani 1 1 d . . . . .
H47A H 0.281153 0.390911 0.519959 0.051 Uiso 1 1 calc R U . . .
H47B H 0.291543 0.338770 0.572237 0.051 Uiso 1 1 calc R U . . .
C100 C 0.42052(13) 0.31020(15) 0.80456(13) 0.0404(6) Uani 1 1 d . . . . .
H10C H 0.447526 0.274447 0.789784 0.048 Uiso 1 1 calc R U . . .
H10D H 0.445092 0.333358 0.835862 0.048 Uiso 1 1 calc R U . . .
C83 C 0.15215(15) 0.13074(16) 0.76795(13) 0.0424(6) Uani 1 1 d . . . . .
H83 H 0.124563 0.165936 0.759559 0.051 Uiso 1 1 calc R U . . .
C98 C 0.32961(14) 0.36062(16) 0.75663(14) 0.0442(7) Uani 1 1 d . . . . .
H98A H 0.316481 0.397463 0.781573 0.053 Uiso 1 1 calc R U . . .
H98B H 0.310563 0.365335 0.716148 0.053 Uiso 1 1 calc R U . . .
C110 C 0.29323(17) 0.45626(13) 0.35593(15) 0.0450(7) Uani 1 1 d . . . . .
H110 H 0.324449 0.467818 0.385321 0.054 Uiso 1 1 calc R U . . .
C39 C 0.42600(14) 0.17145(14) 0.61876(10) 0.0355(6) Uani 1 1 d . . . . .
C74 C 0.42151(16) 0.05475(14) 0.87255(13) 0.0411(6) Uani 1 1 d . . . . .
H74 H 0.418092 0.027207 0.906188 0.049 Uiso 1 1 calc R U . . .
C109 C 0.31089(16) 0.45242(14) 0.29613(16) 0.0457(7) Uani 1 1 d . . . . .
H109 H 0.354333 0.461238 0.284455 0.055 Uiso 1 1 calc R U . . .
C102 C 0.48029(17) 0.12473(15) 1.02180(16) 0.0503(8) Uani 1 1 d . . . . .
H10E H 0.496283 0.111088 1.061615 0.060 Uiso 1 1 calc R U . . .
H10F H 0.455833 0.089207 1.003237 0.060 Uiso 1 1 calc R U . . .
C41 C 0.31693(16) 0.2049(2) 0.64318(13) 0.0570(10) Uani 1 1 d . . . . .
H41 H 0.286901 0.238310 0.650723 0.068 Uiso 1 1 calc R U . . .
C82 C 0.14991(18) 0.07713(17) 0.73251(15) 0.0519(8) Uani 1 1 d . . . . .
H82 H 0.120229 0.074926 0.699990 0.062 Uiso 1 1 calc R U . . .
C101 C 0.43871(13) 0.18428(16) 1.02662(13) 0.0414(7) Uani 1 1 d . . . . .
H10G H 0.393363 0.173526 1.037366 0.050 Uiso 1 1 calc R U . . .
H10H H 0.456442 0.214224 1.056754 0.050 Uiso 1 1 calc R U . . .
C95 C 0.48619(16) 0.45752(16) 0.86891(14) 0.0484(8) Uani 1 1 d . . . . .
H95 H 0.488965 0.487720 0.837288 0.058 Uiso 1 1 calc R U . . .
C108 C 0.26577(18) 0.43592(15) 0.25394(14) 0.0491(8) Uani 1 1 d . . . . .
H108 H 0.277943 0.433342 0.212964 0.059 Uiso 1 1 calc R U . . .
C51 C 0.40806(17) -0.02275(15) 0.43665(18) 0.0536(8) Uani 1 1 d . . . . .
H51A H 0.441187 -0.053458 0.450818 0.064 Uiso 1 1 calc R U . . .
H51B H 0.387682 -0.039669 0.399753 0.064 Uiso 1 1 calc R U . . .
C50 C 0.35786(16) -0.01066(16) 0.4843(2) 0.0613(10) Uani 1 1 d . . . . .
H50A H 0.321171 -0.040942 0.480759 0.074 Uiso 1 1 calc R U . . .
H50B H 0.376978 -0.014310 0.524836 0.074 Uiso 1 1 calc R U . . .
C40 C 0.38127(13) 0.21949(17) 0.63008(12) 0.0410(7) Uani 1 1 d . . . . .
H40 H 0.394744 0.262803 0.628878 0.049 Uiso 1 1 calc R U . . .
C48 C 0.35290(15) 0.32502(13) 0.49979(18) 0.0511(9) Uani 1 1 d . . . . .
H48A H 0.361020 0.349732 0.462746 0.061 Uiso 1 1 calc R U . . .
H48B H 0.389746 0.331662 0.527587 0.061 Uiso 1 1 calc R U . . .
C75 C 0.48043(16) 0.06002(17) 0.84266(16) 0.0516(8) Uani 1 1 d . . . . .
H75 H 0.516912 0.036409 0.856316 0.062 Uiso 1 1 calc R U . . .
C77 C 0.43348(16) 0.13589(17) 0.77568(13) 0.0460(7) Uani 1 1 d . . . . .
H77 H 0.437590 0.164567 0.742954 0.055 Uiso 1 1 calc R U . . .
C104 C 0.50595(14) 0.19639(14) 0.94190(16) 0.0456(7) Uani 1 1 d . . . . .
H10I H 0.533443 0.235116 0.941177 0.055 Uiso 1 1 calc R U . . .
H10J H 0.501581 0.180086 0.900477 0.055 Uiso 1 1 calc R U . . .
C80 C 0.23314(19) 0.02897(14) 0.79242(15) 0.0517(8) Uani 1 1 d . . . . .
H80 H 0.260812 -0.006278 0.800394 0.062 Uiso 1 1 calc R U . . .
C81 C 0.1908(2) 0.02655(16) 0.74427(17) 0.0633(10) Uani 1 1 d . . . . .
H81 H 0.189947 -0.010074 0.719229 0.076 Uiso 1 1 calc R U . . .
C44 C 0.4047(2) 0.10899(19) 0.62052(17) 0.0605(10) Uani 1 1 d . . . . .
H44 H 0.434536 0.075390 0.612796 0.073 Uiso 1 1 calc R U . . .
C52 C 0.4370(2) 0.04022(14) 0.4258(2) 0.0712(13) Uani 1 1 d . . . . .
H52A H 0.480312 0.042796 0.444994 0.085 Uiso 1 1 calc R U . . .
H52B H 0.442425 0.047372 0.382247 0.085 Uiso 1 1 calc R U . . .
C43 C 0.3407(2) 0.0947(2) 0.6334(2) 0.0793(14) Uani 1 1 d . . . . .
H43 H 0.326535 0.051583 0.634135 0.095 Uiso 1 1 calc R U . . .
C42 C 0.29676(19) 0.1439(3) 0.64528(16) 0.0700(13) Uani 1 1 d . . . . .
H42 H 0.252860 0.134362 0.654808 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O2 2.3147(17) . ?
Ca1 O1 2.2831(16) . ?
Ca1 N1 2.3153(18) . ?
Ca1 N2 2.3232(19) . ?
Ca2 O4 2.2887(17) . ?
Ca2 O3 2.2956(17) . ?
Ca2 N4 2.3037(19) . ?
Ca2 N3 2.2957(19) . ?
P4 N4 1.6812(19) . ?
P4 C85 1.836(2) . ?
P4 C91 1.857(2) . ?
P1 N1 1.6838(18) . ?
P1 C21 1.830(2) . ?
P1 C27 1.849(2) . ?
P2 N2 1.6825(18) . ?
P2 C33 1.854(3) . ?
P2 C39 1.844(3) . ?
P3 N3 1.6830(19) . ?
P3 C73 1.849(3) . ?
P3 C79 1.847(3) . ?
O4 C101 1.445(3) . ?
O4 C104 1.453(3) . ?
O3 C97 1.444(3) . ?
O3 C100 1.442(3) . ?
O2 C49 1.442(3) . ?
O2 C52 1.446(4) . ?
O1 C45 1.449(3) . ?
O1 C48 1.452(3) . ?
N1 C1 1.388(3) . ?
N4 C64 1.394(3) . ?
N2 C12 1.396(3) . ?
N3 C53 1.391(3) . ?
C4 C9 1.425(3) . ?
C4 C3 1.416(3) . ?
C4 C5 1.414(3) . ?
C1 C10 1.407(3) . ?
C1 C2 1.439(3) . ?
C9 C10 1.431(3) . ?
C9 C8 1.417(3) . ?
C88 H88 0.9500 . ?
C88 C87 1.387(4) . ?
C88 C89 1.386(4) . ?
C61 C60 1.416(3) . ?
C61 C62 1.438(3) . ?
C61 C56 1.424(3) . ?
C64 C63 1.407(3) . ?
C64 C65 1.439(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C32 C27 1.397(3) . ?
C11 C12 1.402(3) . ?
C11 C10 1.506(3) . ?
C11 C20 1.433(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.368(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.392(4) . ?
C85 C86 1.392(3) . ?
C85 C90 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(3) . ?
C19 C18 1.372(3) . ?
C12 C13 1.445(3) . ?
C15 C14 1.419(3) . ?
C15 C20 1.422(3) . ?
C15 C16 1.417(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.363(3) . ?
C87 H87 0.9500 . ?
C87 C86 1.393(3) . ?
C86 H86 0.9500 . ?
C13 H13 0.9500 . ?
C33 C34 1.388(4) . ?
C33 C38 1.405(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.364(3) . ?
C66 C67 1.417(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(3) . ?
C70 C69 1.406(3) . ?
C21 C26 1.389(4) . ?
C21 C22 1.401(3) . ?
C62 C63 1.505(3) . ?
C62 C53 1.400(3) . ?
C116 H116 0.9500 . ?
C116 C115 1.388(4) . ?
C116 C111 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(4) . ?
C27 C28 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.419(4) . ?
C55 C54 1.356(4) . ?
C63 C72 1.431(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.419(3) . ?
C53 C54 1.443(3) . ?
C3 H3 0.9500 . ?
C65 H65 0.9500 . ?
C90 H90 0.9500 . ?
C90 C89 1.387(3) . ?
C72 C67 1.429(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(3) . ?
C56 C57 1.418(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.520(3) . ?
C67 C68 1.418(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(4) . ?
C6 C5 1.368(4) . ?
C89 H89 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.394(3) . ?
C29 C30 1.377(4) . ?
C7 H7 0.9500 . ?
C73 C78 1.391(4) . ?
C73 C74 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C5 H5 0.9500 . ?
C115 H115 0.9500 . ?
C115 C114 1.386(4) . ?
C28 H28 0.9500 . ?
C114 H114 0.9500 . ?
C114 C113 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.408(4) . ?
C54 H54 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.386(4) . ?
C30 H30 0.9500 . ?
C113 H113 0.9500 . ?
C113 C112 1.381(4) . ?
C91 C92 1.400(3) . ?
C91 C96 1.392(3) . ?
C79 C84 1.385(4) . ?
C79 C80 1.390(4) . ?
C84 H84 0.9500 . ?
C84 C83 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.402(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.370(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.371(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.513(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(4) . ?
C57 H57 0.9500 . ?
C69 H69 0.9500 . ?
C17 H17 0.9500 . ?
C112 H112 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.376(5) . ?
C105 C110 1.384(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.379(4) . ?
C94 C95 1.386(5) . ?
C93 H93 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.502(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(4) . ?
C78 H78 0.9500 . ?
C78 C77 1.388(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.516(4) . ?
C99 C98 1.520(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.393(4) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C102 1.513(5) . ?
C103 C104 1.513(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.380(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.385(5) . ?
C76 H76 0.9500 . ?
C76 C75 1.372(5) . ?
C76 C77 1.396(5) . ?
C37 H37 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.497(4) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C83 H83 0.9500 . ?
C83 C82 1.375(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C110 H110 0.9500 . ?
C110 C109 1.386(5) . ?
C39 C40 1.388(4) . ?
C39 C44 1.382(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.389(5) . ?
C109 H109 0.9500 . ?
C109 C108 1.367(5) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C101 1.518(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.391(4) . ?
C41 C42 1.345(6) . ?
C82 H82 0.9500 . ?
C82 C81 1.380(5) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C95 H95 0.9500 . ?
C108 H108 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.504(5) . ?
C51 C52 1.469(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C40 H40 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C75 H75 0.9500 . ?
C77 H77 0.9500 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C80 H80 0.9500 . ?
C80 C81 1.385(5) . ?
C81 H81 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.383(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C42 1.397(7) . ?
C42 H42 0.9500 . ?

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
O2 Ca1 N1 107.43(7) . . ?
O2 Ca1 N2 111.03(7) . . ?
O1 Ca1 O2 110.67(6) . . ?
O1 Ca1 N1 103.95(7) . . ?
O1 Ca1 N2 106.20(7) . . ?
N1 Ca1 N2 117.29(7) . . ?
O4 Ca2 O3 115.21(6) . . ?
O4 Ca2 N4 106.77(7) . . ?
O4 Ca2 N3 105.56(7) . . ?
O3 Ca2 N4 98.26(7) . . ?
N3 Ca2 O3 113.61(7) . . ?
N3 Ca2 N4 117.59(7) . . ?
N4 P4 C85 101.57(10) . . ?
N4 P4 C91 105.15(10) . . ?
C85 P4 C91 98.52(10) . . ?
N1 P1 C21 102.59(10) . . ?
N1 P1 C27 103.68(9) . . ?
C21 P1 C27 99.16(10) . . ?
N2 P2 C33 103.08(10) . . ?
N2 P2 C39 100.16(10) . . ?
C39 P2 C33 100.43(12) . . ?
N3 P3 C73 101.35(10) . . ?
N3 P3 C79 102.91(11) . . ?
C79 P3 C73 97.57(11) . . ?
C101 O4 Ca2 118.12(15) . . ?
C101 O4 C104 108.9(2) . . ?
C104 O4 Ca2 130.93(17) . . ?
C97 O3 Ca2 126.74(15) . . ?
C100 O3 Ca2 124.46(15) . . ?
C100 O3 C97 108.74(19) . . ?
C49 O2 Ca1 132.04(17) . . ?
C49 O2 C52 108.2(2) . . ?
C52 O2 Ca1 119.60(16) . . ?
C45 O1 Ca1 126.53(13) . . ?
C45 O1 C48 109.47(18) . . ?
C48 O1 Ca1 123.98(15) . . ?
P1 N1 Ca1 135.40(10) . . ?
C1 N1 Ca1 91.70(12) . . ?
C1 N1 P1 118.21(14) . . ?
P4 N4 Ca2 136.18(10) . . ?
C64 N4 Ca2 90.67(12) . . ?
C64 N4 P4 120.28(14) . . ?
P2 N2 Ca1 133.04(10) . . ?
C12 N2 Ca1 90.09(12) . . ?
C12 N2 P2 119.60(15) . . ?
P3 N3 Ca2 131.82(11) . . ?
C53 N3 Ca2 94.78(13) . . ?
C53 N3 P3 121.47(15) . . ?
C3 C4 C9 118.3(2) . . ?
C5 C4 C9 119.8(2) . . ?
C5 C4 C3 121.9(2) . . ?
N1 C1 C10 119.38(18) . . ?
N1 C1 C2 122.41(19) . . ?
C10 C1 C2 117.97(19) . . ?
C4 C9 C10 120.4(2) . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C10 122.3(2) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C89 C88 C87 119.5(2) . . ?
C60 C61 C62 122.1(2) . . ?
C60 C61 C56 117.6(2) . . ?
C56 C61 C62 120.3(2) . . ?
N4 C64 C63 118.99(18) . . ?
N4 C64 C65 122.94(19) . . ?
C63 C64 C65 117.91(19) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C27 120.6(2) . . ?
C27 C32 H32 119.7 . . ?
C12 C11 C10 121.65(18) . . ?
C12 C11 C20 120.22(19) . . ?
C20 C11 C10 118.12(19) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 C61 121.7(2) . . ?
C59 C60 H60 119.1 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C86 C85 P4 121.69(17) . . ?
C86 C85 C90 118.4(2) . . ?
C90 C85 P4 119.69(17) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
N2 C12 C11 118.72(18) . . ?
N2 C12 C13 122.75(19) . . ?
C11 C12 C13 118.08(19) . . ?
C14 C15 C20 118.6(2) . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 C20 119.5(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C88 C87 H87 119.9 . . ?
C88 C87 C86 120.3(2) . . ?
C86 C87 H87 119.9 . . ?
C85 C86 C87 120.6(2) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.1 . . ?
C34 C33 P2 122.93(17) . . ?
C34 C33 C38 118.2(2) . . ?
C38 C33 P2 118.6(2) . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.4(2) . . ?
C67 C66 H66 119.3 . . ?
C1 C10 C9 119.95(19) . . ?
C1 C10 C11 119.91(18) . . ?
C9 C10 C11 119.81(18) . . ?
C71 C70 H70 119.7 . . ?
C71 C70 C69 120.6(2) . . ?
C69 C70 H70 119.7 . . ?
C26 C21 P1 122.36(18) . . ?
C26 C21 C22 119.2(2) . . ?
C22 C21 P1 118.10(19) . . ?
C61 C62 C63 117.09(18) . . ?
C53 C62 C61 120.39(19) . . ?
C53 C62 C63 122.25(19) . . ?
C115 C116 H116 120.2 . . ?
C115 C116 C111 119.7(2) . . ?
C111 C116 H116 120.2 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C32 C27 P1 124.56(17) . . ?
C28 C27 P1 116.98(17) . . ?
C28 C27 C32 118.4(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.6(2) . . ?
C64 C63 C62 121.17(18) . . ?
C64 C63 C72 120.53(18) . . ?
C72 C63 C62 117.90(18) . . ?
C19 C20 C11 122.1(2) . . ?
C19 C20 C15 117.7(2) . . ?
C15 C20 C11 120.1(2) . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(2) . . ?
C72 C71 H71 119.3 . . ?
N3 C53 C62 118.90(19) . . ?
N3 C53 C54 123.2(2) . . ?
C62 C53 C54 117.7(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C64 C65 H65 119.1 . . ?
C66 C65 C64 121.8(2) . . ?
C66 C65 H65 119.1 . . ?
C85 C90 H90 119.6 . . ?
C89 C90 C85 120.8(2) . . ?
C89 C90 H90 119.6 . . ?
C71 C72 C63 122.51(19) . . ?
C71 C72 C67 117.50(19) . . ?
C67 C72 C63 119.98(19) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(2) . . ?
C7 C8 H8 119.2 . . ?
C55 C56 C61 118.0(2) . . ?
C57 C56 C61 119.5(2) . . ?
C57 C56 C55 122.5(2) . . ?
O1 C45 H45A 110.7 . . ?
O1 C45 H45B 110.7 . . ?
O1 C45 C46 105.01(19) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C66 C67 C72 118.36(19) . . ?
C66 C67 C68 121.9(2) . . ?
C68 C67 C72 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(2) . . ?
C88 C89 C90 120.3(2) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C78 C73 P3 121.88(19) . . ?
C74 C73 P3 119.88(19) . . ?
C74 C73 C78 118.2(2) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C116 C115 H115 119.8 . . ?
C114 C115 C116 120.3(2) . . ?
C114 C115 H115 119.8 . . ?
C27 C28 C29 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C115 C114 H114 120.2 . . ?
C115 C114 C113 119.6(2) . . ?
C113 C114 H114 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C58 120.6(2) . . ?
C58 C59 H59 119.7 . . ?
C55 C54 C53 122.1(2) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(2) . . ?
C37 C38 H38 119.5 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 C114 120.1(2) . . ?
C112 C113 H113 120.0 . . ?
C92 C91 P4 124.34(17) . . ?
C96 C91 P4 117.59(19) . . ?
C96 C91 C92 118.1(2) . . ?
C84 C79 P3 122.9(2) . . ?
C84 C79 C80 118.4(3) . . ?
C80 C79 P3 118.7(2) . . ?
C79 C84 H84 119.5 . . ?
C79 C84 C83 121.0(3) . . ?
C83 C84 H84 119.5 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 120.9(2) . . ?
C69 C68 H68 119.5 . . ?
C116 C111 H111 120.1 . . ?
C112 C111 C116 119.8(2) . . ?
C112 C111 H111 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C59 C58 H58 120.3 . . ?
C57 C58 C59 119.4(2) . . ?
C57 C58 H58 120.3 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.7(2) . . ?
C93 C92 H92 119.7 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
O3 C97 H97A 111.1 . . ?
O3 C97 H97B 111.1 . . ?
O3 C97 C98 103.1(2) . . ?
H97A C97 H97B 109.1 . . ?
C98 C97 H97A 111.1 . . ?
C98 C97 H97B 111.1 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.1(2) . . ?
C58 C57 H57 119.4 . . ?
C70 C69 H69 120.1 . . ?
C68 C69 C70 119.8(2) . . ?
C68 C69 H69 120.1 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C113 C112 H112 119.7 . . ?
C111 C112 C113 120.5(2) . . ?
C111 C112 H112 119.7 . . ?
C106 C105 H105 119.8 . . ?
C106 C105 C110 120.4(3) . . ?
C110 C105 H105 119.8 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 H36 120.3 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 119.9(3) . . ?
C95 C94 H94 120.0 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.3(3) . . ?
C94 C93 H93 119.8 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 C45 103.5(2) . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
O2 C49 H49A 110.9 . . ?
O2 C49 H49B 110.9 . . ?
O2 C49 C50 104.2(2) . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C73 C78 H78 119.5 . . ?
C77 C78 C73 121.1(3) . . ?
C77 C78 H78 119.5 . . ?
H99A C99 H99B 108.9 . . ?
C100 C99 H99A 110.8 . . ?
C100 C99 H99B 110.8 . . ?
C100 C99 C98 104.5(2) . . ?
C98 C99 H99A 110.8 . . ?
C98 C99 H99B 110.8 . . ?
C91 C96 H96 119.4 . . ?
C91 C96 C95 121.2(3) . . ?
C95 C96 H96 119.4 . . ?
H10A C103 H10B 108.9 . . ?
C102 C103 H10A 110.9 . . ?
C102 C103 H10B 110.9 . . ?
C102 C103 C104 104.5(2) . . ?
C104 C103 H10A 110.9 . . ?
C104 C103 H10B 110.9 . . ?
C105 C106 H106 120.2 . . ?
C105 C106 C107 119.6(3) . . ?
C107 C106 H106 120.2 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.1(3) . . ?
C108 C107 H107 119.9 . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.2(3) . . ?
C77 C76 H76 120.4 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 C46 102.7(2) . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
O3 C100 C99 106.5(2) . . ?
O3 C100 H10C 110.4 . . ?
O3 C100 H10D 110.4 . . ?
C99 C100 H10C 110.4 . . ?
C99 C100 H10D 110.4 . . ?
H10C C100 H10D 108.6 . . ?
C84 C83 H83 120.1 . . ?
C82 C83 C84 119.8(3) . . ?
C82 C83 H83 120.1 . . ?
C97 C98 C99 103.0(2) . . ?
C97 C98 H98A 111.2 . . ?
C97 C98 H98B 111.2 . . ?
C99 C98 H98A 111.2 . . ?
C99 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
C105 C110 H110 120.2 . . ?
C105 C110 C109 119.7(3) . . ?
C109 C110 H110 120.2 . . ?
C40 C39 P2 125.0(2) . . ?
C44 C39 P2 116.8(3) . . ?
C44 C39 C40 118.2(3) . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 120.9(3) . . ?
C75 C74 H74 119.5 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 C110 120.0(3) . . ?
C108 C109 H109 120.0 . . ?
C103 C102 H10E 111.2 . . ?
C103 C102 H10F 111.2 . . ?
C103 C102 C101 102.8(2) . . ?
H10E C102 H10F 109.1 . . ?
C101 C102 H10E 111.2 . . ?
C101 C102 H10F 111.2 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.7(4) . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 119.9(3) . . ?
C81 C82 H82 120.0 . . ?
O4 C101 C102 102.8(2) . . ?
O4 C101 H10G 111.2 . . ?
O4 C101 H10H 111.2 . . ?
C102 C101 H10G 111.2 . . ?
C102 C101 H10H 111.2 . . ?
H10G C101 H10H 109.1 . . ?
C94 C95 C96 119.8(3) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C107 C108 H108 119.9 . . ?
C109 C108 C107 120.2(3) . . ?
C109 C108 H108 119.9 . . ?
H51A C51 H51B 108.9 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C52 C51 C50 104.1(3) . . ?
C49 C50 C51 103.3(3) . . ?
C49 C50 H50A 111.1 . . ?
C49 C50 H50B 111.1 . . ?
C51 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
O1 C48 C47 106.1(2) . . ?
O1 C48 H48A 110.5 . . ?
O1 C48 H48B 110.5 . . ?
C47 C48 H48A 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C76 C75 C74 120.6(3) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C78 C77 C76 119.8(3) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
O4 C104 C103 106.3(2) . . ?
O4 C104 H10I 110.5 . . ?
O4 C104 H10J 110.5 . . ?
C103 C104 H10I 110.5 . . ?
C103 C104 H10J 110.5 . . ?
H10I C104 H10J 108.7 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.7(3) . . ?
C81 C80 H80 119.6 . . ?
C82 C81 C80 120.3(3) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C39 C44 H44 119.6 . . ?
C39 C44 C43 120.9(4) . . ?
C43 C44 H44 119.6 . . ?
O2 C52 C51 108.1(3) . . ?
O2 C52 H52A 110.1 . . ?
O2 C52 H52B 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?

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 O2 C49 C50 -149.9(2) . . . . ?
Ca1 O2 C52 C51 170.2(3) . . . . ?
Ca1 O1 C45 C46 -168.37(18) . . . . ?
Ca1 O1 C48 C47 -168.5(2) . . . . ?
Ca1 N1 C1 C10 57.88(19) . . . . ?
Ca1 N1 C1 C2 -116.41(19) . . . . ?
Ca1 N2 C12 C11 58.69(19) . . . . ?
Ca1 N2 C12 C13 -113.42(19) . . . . ?
Ca2 O4 C101 C102 132.74(17) . . . . ?
Ca2 O4 C104 C103 -149.30(19) . . . . ?
Ca2 O3 C97 C98 143.15(18) . . . . ?
Ca2 O3 C100 C99 -160.46(18) . . . . ?
Ca2 N4 C64 C63 58.25(19) . . . . ?
Ca2 N4 C64 C65 -116.98(19) . . . . ?
Ca2 N3 C53 C62 54.4(2) . . . . ?
Ca2 N3 C53 C54 -120.1(2) . . . . ?
P4 N4 C64 C63 -154.35(16) . . . . ?
P4 N4 C64 C65 30.4(3) . . . . ?
P4 C85 C86 C87 -175.10(18) . . . . ?
P4 C85 C90 C89 176.30(18) . . . . ?
P4 C91 C92 C93 179.84(19) . . . . ?
P4 C91 C96 C95 -179.9(2) . . . . ?
P1 N1 C1 C10 -156.61(15) . . . . ?
P1 N1 C1 C2 29.1(3) . . . . ?
P1 C21 C26 C25 -174.93(18) . . . . ?
P1 C21 C22 C23 175.19(19) . . . . ?
P1 C27 C28 C29 -176.92(18) . . . . ?
P2 N2 C12 C11 -159.52(16) . . . . ?
P2 N2 C12 C13 28.4(3) . . . . ?
P2 C33 C34 C35 -173.75(18) . . . . ?
P2 C33 C38 C37 174.79(19) . . . . ?
P2 C39 C40 C41 -178.4(2) . . . . ?
P2 C39 C44 C43 178.7(3) . . . . ?
P3 N3 C53 C62 -158.92(16) . . . . ?
P3 N3 C53 C54 26.6(3) . . . . ?
P3 C73 C78 C77 180.0(2) . . . . ?
P3 C73 C74 C75 -179.8(3) . . . . ?
P3 C79 C84 C83 -176.5(2) . . . . ?
P3 C79 C80 C81 177.0(3) . . . . ?
O3 C97 C98 C99 37.2(3) . . . . ?
O2 C49 C50 C51 -34.6(4) . . . . ?
O1 C45 C46 C47 -28.9(3) . . . . ?
N1 P1 C21 C26 -14.9(2) . . . . ?
N1 P1 C21 C22 171.70(18) . . . . ?
N1 P1 C27 C32 -76.3(2) . . . . ?
N1 P1 C27 C28 101.32(18) . . . . ?
N1 C1 C10 C9 -177.84(18) . . . . ?
N1 C1 C10 C11 8.7(3) . . . . ?
N1 C1 C2 C3 176.2(2) . . . . ?
N4 P4 C85 C86 -20.3(2) . . . . ?
N4 P4 C85 C90 164.73(18) . . . . ?
N4 P4 C91 C92 -67.2(2) . . . . ?
N4 P4 C91 C96 112.7(2) . . . . ?
N4 C64 C63 C62 12.0(3) . . . . ?
N4 C64 C63 C72 -175.39(18) . . . . ?
N4 C64 C65 C66 175.1(2) . . . . ?
N2 P2 C33 C34 6.9(2) . . . . ?
N2 P2 C33 C38 -166.51(18) . . . . ?
N2 P2 C39 C40 -80.3(2) . . . . ?
N2 P2 C39 C44 100.9(2) . . . . ?
N2 C12 C13 C14 168.6(2) . . . . ?
N3 P3 C73 C78 -63.2(2) . . . . ?
N3 P3 C73 C74 114.5(2) . . . . ?
N3 P3 C79 C84 -5.9(2) . . . . ?
N3 P3 C79 C80 176.7(2) . . . . ?
N3 C53 C54 C55 174.6(2) . . . . ?
C4 C9 C10 C1 1.9(3) . . . . ?
C4 C9 C10 C11 175.35(19) . . . . ?
C4 C9 C8 C7 -0.7(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C9 C4 C3 C2 -2.6(3) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C9 C8 C7 C6 0.6(4) . . . . ?
C88 C87 C86 C85 -1.0(4) . . . . ?
C61 C60 C59 C58 1.1(4) . . . . ?
C61 C62 C63 C64 78.8(3) . . . . ?
C61 C62 C63 C72 -94.0(2) . . . . ?
C61 C62 C53 N3 -175.31(19) . . . . ?
C61 C62 C53 C54 -0.5(3) . . . . ?
C61 C56 C57 C58 0.9(4) . . . . ?
C64 C63 C72 C71 -178.2(2) . . . . ?
C64 C63 C72 C67 0.7(3) . . . . ?
C32 C31 C30 C29 0.7(4) . . . . ?
C32 C27 C28 C29 0.8(3) . . . . ?
C11 C12 C13 C14 -3.6(3) . . . . ?
C60 C61 C62 C63 -4.4(3) . . . . ?
C60 C61 C62 C53 -178.6(2) . . . . ?
C60 C61 C56 C55 178.5(2) . . . . ?
C60 C61 C56 C57 -1.5(3) . . . . ?
C60 C59 C58 C57 -1.8(4) . . . . ?
C31 C32 C27 P1 176.85(18) . . . . ?
C31 C32 C27 C28 -0.7(3) . . . . ?
C85 P4 N4 Ca2 -94.27(15) . . . . ?
C85 P4 N4 C64 136.81(16) . . . . ?
C85 P4 C91 C92 37.4(2) . . . . ?
C85 P4 C91 C96 -142.8(2) . . . . ?
C85 C90 C89 C88 -1.3(4) . . . . ?
C19 C18 C17 C16 -3.1(4) . . . . ?
C12 C11 C10 C1 -107.5(2) . . . . ?
C12 C11 C10 C9 79.1(3) . . . . ?
C12 C11 C20 C19 -178.3(2) . . . . ?
C12 C11 C20 C15 2.7(3) . . . . ?
C15 C14 C13 C12 0.9(3) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C14 C15 C20 C11 -5.3(3) . . . . ?
C14 C15 C20 C19 175.6(2) . . . . ?
C14 C15 C16 C17 -178.2(2) . . . . ?
C87 C88 C89 C90 0.2(4) . . . . ?
C86 C85 C90 C89 1.2(3) . . . . ?
C33 P2 N2 Ca1 -119.63(14) . . . . ?
C33 P2 N2 C12 118.18(17) . . . . ?
C33 P2 C39 C40 25.2(2) . . . . ?
C33 P2 C39 C44 -153.6(2) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C33 C38 C37 C36 -1.1(4) . . . . ?
C66 C67 C68 C69 -179.5(2) . . . . ?
C10 C1 C2 C3 1.8(3) . . . . ?
C10 C9 C8 C7 177.4(2) . . . . ?
C10 C11 C12 N2 10.2(3) . . . . ?
C10 C11 C12 C13 -177.32(18) . . . . ?
C10 C11 C20 C19 0.7(3) . . . . ?
C10 C11 C20 C15 -178.26(18) . . . . ?
C70 C71 C72 C63 -178.8(2) . . . . ?
C70 C71 C72 C67 2.2(3) . . . . ?
C21 P1 N1 Ca1 -93.59(14) . . . . ?
C21 P1 N1 C1 140.11(16) . . . . ?
C21 P1 C27 C32 29.2(2) . . . . ?
C21 P1 C27 C28 -153.22(18) . . . . ?
C21 C26 C25 C24 0.3(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C62 C61 C60 C59 -179.7(2) . . . . ?
C62 C61 C56 C55 -1.2(3) . . . . ?
C62 C61 C56 C57 178.7(2) . . . . ?
C62 C63 C72 C71 -5.4(3) . . . . ?
C62 C63 C72 C67 173.59(19) . . . . ?
C62 C53 C54 C55 0.0(3) . . . . ?
C116 C115 C114 C113 -0.4(4) . . . . ?
C116 C111 C112 C113 -0.9(4) . . . . ?
C26 C21 C22 C23 1.5(4) . . . . ?
C26 C25 C24 C23 1.0(4) . . . . ?
C27 P1 N1 Ca1 9.25(16) . . . . ?
C27 P1 N1 C1 -117.05(16) . . . . ?
C27 P1 C21 C26 -121.22(19) . . . . ?
C27 P1 C21 C22 65.35(19) . . . . ?
C27 C32 C31 C30 0.0(4) . . . . ?
C2 C1 C10 C9 -3.3(3) . . . . ?
C2 C1 C10 C11 -176.75(19) . . . . ?
C55 C56 C57 C58 -179.2(2) . . . . ?
C63 C64 C65 C66 -0.1(3) . . . . ?
C63 C62 C53 N3 10.8(3) . . . . ?
C63 C62 C53 C54 -174.38(19) . . . . ?
C63 C72 C67 C66 -1.5(3) . . . . ?
C63 C72 C67 C68 178.7(2) . . . . ?
C20 C11 C12 N2 -170.75(19) . . . . ?
C20 C11 C12 C13 1.7(3) . . . . ?
C20 C11 C10 C1 73.5(3) . . . . ?
C20 C11 C10 C9 -100.0(2) . . . . ?
C20 C19 C18 C17 0.4(4) . . . . ?
C20 C15 C14 C13 3.6(3) . . . . ?
C20 C15 C16 C17 2.4(3) . . . . ?
C71 C70 C69 C68 -1.9(4) . . . . ?
C71 C72 C67 C66 177.53(19) . . . . ?
C71 C72 C67 C68 -2.2(3) . . . . ?
C53 C62 C63 C64 -107.1(2) . . . . ?
C53 C62 C63 C72 80.1(3) . . . . ?
C3 C4 C9 C10 1.1(3) . . . . ?
C3 C4 C9 C8 179.2(2) . . . . ?
C3 C4 C5 C6 -178.1(2) . . . . ?
C65 C64 C63 C62 -172.54(19) . . . . ?
C65 C64 C63 C72 0.1(3) . . . . ?
C65 C66 C67 C72 1.5(3) . . . . ?
C65 C66 C67 C68 -178.8(2) . . . . ?
C90 C85 C86 C87 -0.1(3) . . . . ?
C72 C67 C68 C69 0.3(3) . . . . ?
C8 C9 C10 C1 -176.2(2) . . . . ?
C8 C9 C10 C11 -2.7(3) . . . . ?
C56 C61 C60 C59 0.6(3) . . . . ?
C56 C61 C62 C63 175.30(19) . . . . ?
C56 C61 C62 C53 1.1(3) . . . . ?
C56 C55 C54 C53 -0.2(4) . . . . ?
C45 O1 C48 C47 13.1(4) . . . . ?
C45 C46 C47 C48 36.3(3) . . . . ?
C67 C66 C65 C64 -0.7(3) . . . . ?
C67 C68 C69 C70 1.8(4) . . . . ?
C89 C88 C87 C86 0.9(4) . . . . ?
C7 C6 C5 C4 -1.5(4) . . . . ?
C73 P3 N3 Ca2 -4.65(16) . . . . ?
C73 P3 N3 C53 -137.37(18) . . . . ?
C73 P3 C79 C84 -109.5(2) . . . . ?
C73 P3 C79 C80 73.2(3) . . . . ?
C73 C78 C77 C76 0.3(5) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C34 C33 C38 C37 1.0(3) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C5 C4 C9 C10 -178.4(2) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C5 C4 C3 C2 176.9(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C115 C116 C111 C112 0.2(4) . . . . ?
C115 C114 C113 C112 -0.3(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C114 C113 C112 C111 0.9(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C59 C58 C57 C56 0.8(4) . . . . ?
C54 C55 C56 C61 0.7(3) . . . . ?
C54 C55 C56 C57 -179.2(2) . . . . ?
C38 C33 C34 C35 -0.3(3) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C91 P4 N4 Ca2 7.97(16) . . . . ?
C91 P4 N4 C64 -120.95(17) . . . . ?
C91 P4 C85 C86 -127.81(19) . . . . ?
C91 P4 C85 C90 57.26(19) . . . . ?
C91 C92 C93 C94 0.5(4) . . . . ?
C91 C96 C95 C94 -0.3(5) . . . . ?
C79 P3 N3 Ca2 -105.24(15) . . . . ?
C79 P3 N3 C53 122.04(18) . . . . ?
C79 P3 C73 C78 41.6(2) . . . . ?
C79 P3 C73 C74 -140.7(2) . . . . ?
C79 C84 C83 C82 -0.1(4) . . . . ?
C79 C80 C81 C82 -0.6(6) . . . . ?
C84 C79 C80 C81 -0.5(5) . . . . ?
C84 C83 C82 C81 -1.1(5) . . . . ?
C18 C19 C20 C11 -175.5(2) . . . . ?
C18 C19 C20 C15 3.5(3) . . . . ?
C111 C116 C115 C114 0.5(4) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C92 C91 C96 C95 -0.1(4) . . . . ?
C16 C15 C14 C13 -175.9(2) . . . . ?
C16 C15 C20 C11 174.1(2) . . . . ?
C16 C15 C20 C19 -4.9(3) . . . . ?
C97 O3 C100 C99 16.8(3) . . . . ?
C25 C24 C23 C22 -1.1(4) . . . . ?
C69 C70 C71 C72 -0.2(4) . . . . ?
C105 C106 C107 C108 0.2(5) . . . . ?
C105 C110 C109 C108 0.2(4) . . . . ?
C93 C94 C95 C96 0.7(5) . . . . ?
C46 C47 C48 O1 -30.8(4) . . . . ?
C49 O2 C52 C51 -5.6(5) . . . . ?
C78 C73 C74 C75 -2.0(5) . . . . ?
C96 C91 C92 C93 0.0(4) . . . . ?
C103 C102 C101 O4 38.5(3) . . . . ?
C106 C105 C110 C109 -0.1(4) . . . . ?
C106 C107 C108 C109 -0.1(5) . . . . ?
C100 O3 C97 C98 -34.1(3) . . . . ?
C100 C99 C98 C97 -27.1(3) . . . . ?
C83 C82 C81 C80 1.4(6) . . . . ?
C98 C99 C100 O3 7.3(3) . . . . ?
C110 C105 C106 C107 0.0(4) . . . . ?
C110 C109 C108 C107 0.0(5) . . . . ?
C39 P2 N2 Ca1 -16.30(17) . . . . ?
C39 P2 N2 C12 -138.49(18) . . . . ?
C39 P2 C33 C34 -96.2(2) . . . . ?
C39 P2 C33 C38 90.4(2) . . . . ?
C39 C44 C43 C42 -0.5(7) . . . . ?
C74 C73 C78 C77 2.2(4) . . . . ?
C102 C103 C104 O4 11.3(3) . . . . ?
C101 O4 C104 C103 13.6(3) . . . . ?
C95 C94 C93 C92 -0.8(4) . . . . ?
C50 C51 C52 O2 -16.3(5) . . . . ?
C40 C39 C44 C43 -0.2(5) . . . . ?
C40 C41 C42 C43 -0.9(5) . . . . ?
C48 O1 C45 C46 10.0(3) . . . . ?
C75 C76 C77 C78 -3.0(5) . . . . ?
C77 C76 C75 C74 3.2(6) . . . . ?
C104 O4 C101 C102 -32.7(3) . . . . ?
C104 C103 C102 C101 -30.4(3) . . . . ?
C80 C79 C84 C83 0.9(4) . . . . ?
C44 C39 C40 C41 0.4(4) . . . . ?
C44 C43 C42 C41 1.1(6) . . . . ?
C52 O2 C49 C50 25.2(4) . . . . ?
C52 C51 C50 C49 31.1(4) . . . . ?
C42 C41 C40 C39 0.2(5) . . . . ?

_olex2_date_sample_data_collection 2017-05-16
_olex2_submission_original_sample_id hasj170516a
_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 3.141
_oxdiff_exptl_absorpt_empirical_full_min 0.774
