# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_hasj180320a
_database_code_depnum_ccdc_archive 'CCDC 2240705'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H132 Ca2 N4 O2, C6 H14, 1[C6H14]'
_chemical_formula_sum            'C94 H160 Ca2 N4 O2'
_chemical_formula_weight         1458.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C94Ca2H160N4O2
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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4506(6)
_cell_length_b                   12.9760(6)
_cell_length_c                   16.2431(6)
_cell_angle_alpha                74.198(4)
_cell_angle_beta                 73.222(4)
_cell_angle_gamma                63.566(4)
_cell_volume                     2217.94(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10418
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.8440
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -2 -1 0.0635
-1 -3 -10 0.0501
-4 -2 -10 0.0467
-6 -5 4 0.0493
-1 1 -10 0.0458
5 -2 7 0.0641
-6 0 -8 0.0639
-7 -7 -5 0.0570
-7 1 -3 0.0785
-7 -1 2 0.0523
1 4 10 0.0514
-4 0 7 0.0465
-7 -4 2 0.0446
-8 -5 -1 0.0507
3 3 -7 0.0473
0 0 -10 0.0374
-5 -4 -10 0.0491
-7 -7 -2 0.0574
-3 -3 8 0.0425
2 2 11 0.0536
-8 -3 -4 0.0492
-4 -8 -5 0.0741
0 -2 9 0.0514
-3 3 7 0.0602
6 8 5 0.0591
6 -2 2 0.0561
1 2 -1 0.0549
2 2 1 0.0619
1 0 2 0.0603
1 -1 -9 0.0389
1 -1 -2 0.0525

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.089
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
5.9960 -1.9948 -0.9935 0.4500 0.8321 -0.3234
-0.9994 -3.0066 -9.9917 0.8783 0.0745 0.4219
-3.9975 -2.0095 -9.9948 0.7018 -0.3511 0.5925
-5.9911 -4.9996 4.0056 -0.8095 0.0788 0.6605
-1.0018 0.9915 -9.9991 0.9175 -0.4134 0.1986
4.9984 -1.9898 7.0036 -0.3879 0.8831 -0.3911
-5.9966 -0.0107 -7.9999 0.4032 -0.7593 0.5961
-6.9909 -7.0059 -4.9882 -0.0183 0.0503 1.0086
-6.9953 0.9916 -3.0038 -0.1340 -0.8874 0.5263
-6.9931 -1.0038 1.9984 -0.6384 -0.5484 0.5485
0.9988 4.0061 9.9898 -0.8685 -0.1965 -0.4777
-3.9952 0.0018 6.9962 -0.9272 -0.2716 0.1767
-6.9913 -4.0023 2.0040 -0.6678 -0.1825 0.7159
-7.9905 -5.0048 -0.9936 -0.4488 -0.2187 0.9009
2.9943 2.9959 -7.0022 0.8945 -0.1955 -0.2687
-0.0020 -0.0072 -9.9969 0.9698 -0.1902 0.1789
-4.9954 -4.0094 -9.9914 0.6201 -0.2083 0.7796
-6.9903 -7.0038 -1.9892 -0.3093 0.1074 0.9549
-2.9941 -2.9952 8.0019 -0.9915 0.2145 0.2508
1.9993 2.0086 10.9936 -0.9230 0.1677 -0.4594
-7.9923 -3.0080 -3.9964 -0.1383 -0.5197 0.8429
-3.9928 -8.0030 -4.9851 0.1582 0.4759 0.8380
0.0030 -1.9925 9.0009 -0.8924 0.4151 -0.0494
-2.9979 3.0011 6.9910 -0.8358 -0.5363 -0.0662
5.6339 7.8999 4.8128 -0.0404 -0.3002 -0.9530
6.0661 -2.0765 2.4496 0.1195 0.9149 -0.3856
0.9980 1.9992 -1.0028 0.1787 -0.1618 -0.1693
1.9975 2.0014 0.9968 0.0468 -0.0225 -0.2805
0.9996 0.0022 1.9997 -0.1318 0.1392 -0.1113
1.4466 -0.9108 -9.3764 0.9909 0.0787 0.1090
0.9995 -1.0001 -1.9967 0.2462 0.1851 0.0161

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16717
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.834
_diffrn_reflns_theta_min         2.882
_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 0.997
_diffrn_measured_fraction_theta_max 0.971
_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    3.00    --  -41.15 -57.00  90.00  101
  2  ω    -69.00  32.00   1.00    3.00    --  -41.15  57.00-120.00  101
  3  ω    -66.00  33.00   1.00    3.00    --  -41.15  38.00  30.00   99
  4  ω     23.00  97.00   1.00    3.00    --   41.15-125.00  30.00   74
  5  ω     33.00 134.00   1.00   12.00    --  104.96 -61.00  60.00  101
  6  ω     72.00 178.00   1.00   12.00    --  104.96  77.00   0.00  106
  7  ω     29.00 138.00   1.00   12.00    --  104.96 -77.00-150.00  109
  8  ω     32.00 131.00   1.00   12.00    --  104.96 -45.00-150.00   99
  9  ω     35.00 128.00   1.00   12.00    --  104.96 -45.00 -60.00   93
 10  ω     42.00 121.00   1.00   12.00    --  104.96-125.00-120.00   79
 11  ω     60.00 106.00   1.00   12.00    --  104.96 -94.00  60.00   46
 12  ω     71.00 109.00   1.00   12.00    --  104.96 -94.00 -30.00   38
 13  ω     18.00 174.00   1.00   12.00    --  104.96   0.00   0.00  156
;
_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      0.0621831000
_diffrn_orient_matrix_UB_12      0.0096520000
_diffrn_orient_matrix_UB_13      -0.0970273000
_diffrn_orient_matrix_UB_21      0.1013738000
_diffrn_orient_matrix_UB_22      -0.1219324000
_diffrn_orient_matrix_UB_23      0.0190950000
_diffrn_orient_matrix_UB_31      -0.0754990000
_diffrn_orient_matrix_UB_32      -0.0559238000
_diffrn_orient_matrix_UB_33      -0.0178419000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7984
_reflns_number_total             8583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8583
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.035
_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)+(0.0669P)²+0.5674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1194
_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
 C43A-C44A \\sim C44-C43 \\sim C43A-C42A \\sim C43-C42 \\sim C42A_$1-C42A \\sim
C42_$1-C42
 with sigma of 0.02
 C44-C42 \\sim C44A-C42A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C42A, C43A, C44A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
4. Others
 Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C42A(H42C,H42D), C43A(H43C,H43D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C),
 C44A(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.57254(2) 0.49833(2) 0.38487(2) 0.01508(9) Uani 1 1 d . . . . .
H1 H 0.4612(17) 0.4227(17) 0.4966(12) 0.028(5) Uiso 1 1 d . . . . .
O1 O 0.73294(9) 0.57238(9) 0.34105(6) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.49353(10) 0.59521(10) 0.25146(7) 0.0161(2) Uani 1 1 d . . . . .
N2 N 0.69094(10) 0.34326(10) 0.29958(7) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.52922(13) 0.65505(12) 0.09134(9) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.457056 0.650907 0.081919 0.033 Uiso 1 1 calc R U . . .
H1B H 0.596826 0.631606 0.041921 0.033 Uiso 1 1 calc R U . . .
H1C H 0.510068 0.735226 0.096410 0.033 Uiso 1 1 calc R U . . .
C2 C 0.56594(12) 0.57358(12) 0.17466(8) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.67898(12) 0.47708(12) 0.16105(9) 0.0180(3) Uani 1 1 d . . . . .
H3 H 0.7236(17) 0.4784(16) 0.1020(12) 0.024(4) Uiso 1 1 d . . . . .
C4 C 0.73208(12) 0.37011(12) 0.21485(9) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.84718(13) 0.28189(12) 0.16794(9) 0.0211(3) Uani 1 1 d . . . . .
H5A H 0.919558 0.282540 0.180023 0.032 Uiso 1 1 calc R U . . .
H5B H 0.849135 0.302773 0.104985 0.032 Uiso 1 1 calc R U . . .
H5C H 0.846760 0.203705 0.188701 0.032 Uiso 1 1 calc R U . . .
C6 C 0.37499(12) 0.68983(12) 0.24869(8) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.35651(13) 0.80416(12) 0.25244(8) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.23951(14) 0.89259(13) 0.25112(9) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.226353 0.970069 0.252606 0.029 Uiso 1 1 calc R U . . .
C9 C 0.14262(14) 0.86994(14) 0.24770(10) 0.0282(3) Uani 1 1 d . . . . .
H9 H 0.063532 0.931004 0.247809 0.034 Uiso 1 1 calc R U . . .
C10 C 0.16167(13) 0.75760(14) 0.24413(10) 0.0257(3) Uani 1 1 d . . . . .
H10 H 0.094742 0.742393 0.241879 0.031 Uiso 1 1 calc R U . . .
C11 C 0.27688(13) 0.66601(13) 0.24375(9) 0.0205(3) Uani 1 1 d . . . . .
C12 C 0.45929(13) 0.83147(12) 0.26084(9) 0.0207(3) Uani 1 1 d . . . . .
H12 H 0.537965 0.768837 0.238335 0.025 Uiso 1 1 calc R U . . .
C13 C 0.46162(16) 0.94854(14) 0.20836(11) 0.0303(3) Uani 1 1 d . . . . .
H13A H 0.383076 1.012015 0.227735 0.036 Uiso 1 1 calc R U . . .
H13B H 0.527457 0.960610 0.221775 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4817(2) 0.95803(17) 0.11083(12) 0.0417(4) Uani 1 1 d . . . . .
H14A H 0.482938 1.034494 0.082043 0.062 Uiso 1 1 calc R U . . .
H14B H 0.415209 0.949348 0.096476 0.062 Uiso 1 1 calc R U . . .
H14C H 0.559891 0.896392 0.090658 0.062 Uiso 1 1 calc R U . . .
C15 C 0.45725(13) 0.82523(13) 0.35742(10) 0.0235(3) Uani 1 1 d . . . . .
H15A H 0.466078 0.745741 0.388725 0.028 Uiso 1 1 calc R U . . .
H15B H 0.529362 0.836647 0.360594 0.028 Uiso 1 1 calc R U . . .
C16 C 0.34333(14) 0.91316(14) 0.40520(10) 0.0255(3) Uani 1 1 d . . . . .
H16A H 0.337048 0.992469 0.378131 0.038 Uiso 1 1 calc R U . . .
H16B H 0.348915 0.899368 0.466509 0.038 Uiso 1 1 calc R U . . .
H16C H 0.270749 0.904183 0.401692 0.038 Uiso 1 1 calc R U . . .
C17 C 0.29509(13) 0.54315(13) 0.23968(10) 0.0225(3) Uani 1 1 d . . . . .
H17 H 0.383946 0.501166 0.216081 0.027 Uiso 1 1 calc R U . . .
C18 C 0.22457(15) 0.54036(15) 0.17697(10) 0.0284(3) Uani 1 1 d . . . . .
H18A H 0.235996 0.458719 0.181023 0.034 Uiso 1 1 calc R U . . .
H18B H 0.136254 0.586345 0.195854 0.034 Uiso 1 1 calc R U . . .
C19 C 0.26468(19) 0.58845(18) 0.08240(11) 0.0398(4) Uani 1 1 d . . . . .
H19A H 0.216704 0.584001 0.046095 0.060 Uiso 1 1 calc R U . . .
H19B H 0.351649 0.542340 0.062681 0.060 Uiso 1 1 calc R U . . .
H19C H 0.251536 0.670012 0.077447 0.060 Uiso 1 1 calc R U . . .
C20 C 0.26710(14) 0.47488(14) 0.33117(10) 0.0254(3) Uani 1 1 d . . . . .
H20A H 0.291131 0.392968 0.325703 0.031 Uiso 1 1 calc R U . . .
H20B H 0.318896 0.474244 0.367647 0.031 Uiso 1 1 calc R U . . .
C21 C 0.13450(15) 0.52170(15) 0.37863(11) 0.0293(3) Uani 1 1 d . . . . .
H21A H 0.081628 0.524961 0.342662 0.044 Uiso 1 1 calc R U . . .
H21B H 0.111465 0.600250 0.389465 0.044 Uiso 1 1 calc R U . . .
H21C H 0.125039 0.470031 0.434335 0.044 Uiso 1 1 calc R U . . .
C22 C 0.74102(12) 0.22186(11) 0.33679(8) 0.0156(3) Uani 1 1 d . . . . .
C23 C 0.68169(12) 0.15096(12) 0.33619(8) 0.0171(3) Uani 1 1 d . . . . .
C24 C 0.73369(13) 0.03154(12) 0.36743(9) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.695121 -0.016746 0.366317 0.024 Uiso 1 1 calc R U . . .
C25 C 0.84055(13) -0.01818(12) 0.40011(9) 0.0218(3) Uani 1 1 d . . . . .
H25 H 0.875586 -0.099896 0.420093 0.026 Uiso 1 1 calc R U . . .
C26 C 0.89564(12) 0.05229(12) 0.40333(9) 0.0199(3) Uani 1 1 d . . . . .
H26 H 0.967423 0.018452 0.427356 0.024 Uiso 1 1 calc R U . . .
C27 C 0.84779(12) 0.17249(12) 0.37190(8) 0.0165(3) Uani 1 1 d . . . . .
C28 C 0.56763(12) 0.20126(12) 0.29715(9) 0.0189(3) Uani 1 1 d . . . . .
H28 H 0.528862 0.287348 0.296981 0.023 Uiso 1 1 calc R U . . .
C29 C 0.60461(14) 0.18184(14) 0.20159(9) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.670853 0.209199 0.171221 0.029 Uiso 1 1 calc R U . . .
H29B H 0.638211 0.096957 0.201204 0.029 Uiso 1 1 calc R U . . .
C30 C 0.50159(16) 0.24304(15) 0.15020(11) 0.0324(4) Uani 1 1 d . . . . .
H30A H 0.534119 0.229513 0.089734 0.049 Uiso 1 1 calc R U . . .
H30B H 0.466023 0.327054 0.151182 0.049 Uiso 1 1 calc R U . . .
H30C H 0.438381 0.211907 0.176639 0.049 Uiso 1 1 calc R U . . .
C31 C 0.47240(13) 0.15070(13) 0.34925(9) 0.0218(3) Uani 1 1 d . . . . .
H31A H 0.400654 0.188151 0.320642 0.026 Uiso 1 1 calc R U . . .
H31B H 0.507999 0.066177 0.347038 0.026 Uiso 1 1 calc R U . . .
C32 C 0.42907(14) 0.16708(14) 0.44439(10) 0.0266(3) Uani 1 1 d . . . . .
H32A H 0.408797 0.248070 0.447992 0.040 Uiso 1 1 calc R U . . .
H32B H 0.494154 0.114435 0.476933 0.040 Uiso 1 1 calc R U . . .
H32C H 0.356390 0.149264 0.469470 0.040 Uiso 1 1 calc R U . . .
C33 C 0.91521(12) 0.24363(12) 0.37594(9) 0.0180(3) Uani 1 1 d . . . . .
H33 H 0.876770 0.324328 0.343669 0.022 Uiso 1 1 calc R U . . .
C34 C 1.05082(13) 0.19099(13) 0.33226(10) 0.0232(3) Uani 1 1 d . . . . .
H34A H 1.093164 0.117987 0.370196 0.028 Uiso 1 1 calc R U . . .
H34B H 1.056564 0.170274 0.276361 0.028 Uiso 1 1 calc R U . . .
C35 C 1.11703(15) 0.27150(16) 0.31442(12) 0.0338(4) Uani 1 1 d . . . . .
H35A H 1.073887 0.345470 0.278946 0.051 Uiso 1 1 calc R U . . .
H35B H 1.200849 0.234363 0.283010 0.051 Uiso 1 1 calc R U . . .
H35C H 1.118966 0.286465 0.369838 0.051 Uiso 1 1 calc R U . . .
C36 C 0.90235(13) 0.25214(12) 0.47124(9) 0.0213(3) Uani 1 1 d . . . . .
H36A H 0.935079 0.172305 0.504712 0.026 Uiso 1 1 calc R U . . .
H36B H 0.952563 0.292782 0.472833 0.026 Uiso 1 1 calc R U . . .
C37 C 0.77124(14) 0.31648(13) 0.51535(9) 0.0230(3) Uani 1 1 d . . . . .
H37A H 0.744684 0.400089 0.491795 0.035 Uiso 1 1 calc R U . . .
H37B H 0.766587 0.304364 0.578310 0.035 Uiso 1 1 calc R U . . .
H37C H 0.717950 0.286440 0.504361 0.035 Uiso 1 1 calc R U . . .
C38 C 0.78059(14) 0.60044(15) 0.39927(10) 0.0267(3) Uani 1 1 d . . . . .
H38A H 0.856951 0.534872 0.413432 0.032 Uiso 1 1 calc R U . . .
H38B H 0.720259 0.617119 0.454179 0.032 Uiso 1 1 calc R U . . .
C39 C 0.80520(15) 0.70798(15) 0.35040(13) 0.0345(4) Uani 1 1 d . . . . .
H39A H 0.881124 0.704169 0.361476 0.041 Uiso 1 1 calc R U . . .
H39B H 0.736332 0.779945 0.368007 0.041 Uiso 1 1 calc R U . . .
C40 C 0.81848(17) 0.70501(17) 0.25435(13) 0.0392(4) Uani 1 1 d . . . . .
H40A H 0.754278 0.774503 0.228052 0.047 Uiso 1 1 calc R U . . .
H40B H 0.899675 0.702103 0.220739 0.047 Uiso 1 1 calc R U . . .
C41 C 0.80406(15) 0.59374(15) 0.25610(10) 0.0295(3) Uani 1 1 d . . . . .
H41A H 0.761091 0.604632 0.209756 0.035 Uiso 1 1 calc R U . . .
H41B H 0.884836 0.527829 0.247685 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9605(2) 0.5422(2) -0.03260(17) 0.0403(7) Uani 0.855(6) 1 d D . P A 1
H42A H 0.911527 0.505592 -0.042528 0.048 Uiso 0.855(6) 1 calc R U P A 1
H42B H 1.014409 0.555934 -0.088822 0.048 Uiso 0.855(6) 1 calc R U P A 1
C43 C 0.8746(2) 0.6589(2) -0.00435(14) 0.0456(8) Uani 0.855(6) 1 d D . P A 1
H43A H 0.923563 0.695975 0.004975 0.055 Uiso 0.855(6) 1 calc R U P A 1
H43B H 0.821118 0.645223 0.052102 0.055 Uiso 0.855(6) 1 calc R U P A 1
C44 C 0.7951(5) 0.7424(4) -0.0698(3) 0.0540(13) Uani 0.855(6) 1 d D . P A 1
H44A H 0.847123 0.760600 -0.124793 0.081 Uiso 0.855(6) 1 calc R U P A 1
H44B H 0.739607 0.814491 -0.046650 0.081 Uiso 0.855(6) 1 calc R U P A 1
H44C H 0.747216 0.705916 -0.080223 0.081 Uiso 0.855(6) 1 calc R U P A 1
C42A C 0.9575(10) 0.5634(7) 0.0029(10) 0.039(4) Uani 0.145(6) 1 d D . P A 2
H42C H 1.007224 0.606613 0.000283 0.047 Uiso 0.145(6) 1 calc R U P A 2
H42D H 0.901477 0.566468 0.060443 0.047 Uiso 0.145(6) 1 calc R U P A 2
C43A C 0.8813(12) 0.6256(13) -0.0678(9) 0.048(4) Uani 0.145(6) 1 d D . P A 2
H43C H 0.820299 0.592119 -0.058615 0.058 Uiso 0.145(6) 1 calc R U P A 2
H43D H 0.935396 0.610988 -0.125270 0.058 Uiso 0.145(6) 1 calc R U P A 2
C44A C 0.815(3) 0.7568(15) -0.069(3) 0.058(7) Uani 0.145(6) 1 d D . P A 2
H44D H 0.845049 0.797872 -0.124893 0.087 Uiso 0.145(6) 1 calc R U P A 2
H44E H 0.830168 0.777382 -0.021212 0.087 Uiso 0.145(6) 1 calc R U P A 2
H44F H 0.726931 0.779681 -0.062668 0.087 Uiso 0.145(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 Ca1 3.6567(5) 2_666 ?
Ca1 H1 2.229(19) . ?
Ca1 O1 2.4359(10) . ?
Ca1 N1 2.4269(11) . ?
Ca1 N2 2.4166(11) . ?
O1 C38 1.4433(17) . ?
O1 C41 1.4386(18) . ?
N1 C2 1.3281(18) . ?
N1 C6 1.4431(17) . ?
N2 C4 1.3299(18) . ?
N2 C22 1.4353(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5186(18) . ?
C2 C3 1.4141(19) . ?
C3 H3 0.959(19) . ?
C3 C4 1.4083(19) . ?
C4 C5 1.5259(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.412(2) . ?
C6 C11 1.414(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.521(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C11 C17 1.525(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.535(2) . ?
C12 C15 1.542(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.541(2) . ?
C17 C20 1.541(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4164(19) . ?
C22 C27 1.4083(19) . ?
C23 C24 1.395(2) . ?
C23 C28 1.5213(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.4011(19) . ?
C27 C33 1.5218(18) . ?
C28 H28 1.0000 . ?
C28 C29 1.5433(19) . ?
C28 C31 1.5373(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.5383(18) . ?
C33 C36 1.5389(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.521(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.530(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.524(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C42 1.516(5) 2_765 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.517(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.520(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42A C42A 1.521(14) 2_765 ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.521(13) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.524(15) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
Ca1 Ca1 H1 36.0(5) 2_666 . ?
O1 Ca1 Ca1 112.89(3) . 2_666 ?
O1 Ca1 H1 145.5(5) . . ?
N1 Ca1 Ca1 132.37(3) . 2_666 ?
N1 Ca1 H1 118.7(5) . . ?
N1 Ca1 O1 93.64(4) . . ?
N2 Ca1 Ca1 133.09(3) . 2_666 ?
N2 Ca1 H1 103.8(5) . . ?
N2 Ca1 O1 92.30(4) . . ?
N2 Ca1 N1 81.04(4) . . ?
C38 O1 Ca1 125.46(8) . . ?
C41 O1 Ca1 129.94(9) . . ?
C41 O1 C38 104.56(11) . . ?
C2 N1 Ca1 120.17(9) . . ?
C2 N1 C6 115.85(11) . . ?
C6 N1 Ca1 123.35(8) . . ?
C4 N2 Ca1 119.09(9) . . ?
C4 N2 C22 115.92(11) . . ?
C22 N2 Ca1 123.81(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.30(12) . . ?
N1 C2 C3 125.69(12) . . ?
C3 C2 C1 114.01(12) . . ?
C2 C3 H3 115.1(11) . . ?
C4 C3 C2 132.11(12) . . ?
C4 C3 H3 112.1(11) . . ?
N2 C4 C3 125.66(12) . . ?
N2 C4 C5 120.17(12) . . ?
C3 C4 C5 114.17(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.58(12) . . ?
C7 C6 C11 120.41(13) . . ?
C11 C6 N1 119.00(12) . . ?
C6 C7 C12 121.52(12) . . ?
C8 C7 C6 118.51(13) . . ?
C8 C7 C12 119.94(13) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.55(14) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.47(14) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.62(14) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C17 121.15(12) . . ?
C10 C11 C6 118.42(13) . . ?
C10 C11 C17 120.43(13) . . ?
C7 C12 H12 107.0 . . ?
C7 C12 C13 115.09(12) . . ?
C7 C12 C15 110.72(11) . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C15 109.56(12) . . ?
C15 C12 H12 107.0 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.38(14) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.3 . . ?
C12 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C12 115.77(12) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 106.6 . . ?
C11 C17 C18 113.55(12) . . ?
C11 C17 C20 111.68(12) . . ?
C18 C17 H17 106.6 . . ?
C20 C17 H17 106.6 . . ?
C20 C17 C18 111.42(12) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.56(13) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.4 . . ?
C17 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 C17 115.62(13) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.42(11) . . ?
C27 C22 N2 121.54(11) . . ?
C27 C22 C23 120.03(12) . . ?
C22 C23 C28 121.26(12) . . ?
C24 C23 C22 118.87(12) . . ?
C24 C23 C28 119.76(12) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.37(13) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.43(13) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.38(13) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C33 122.90(12) . . ?
C26 C27 C22 118.85(12) . . ?
C26 C27 C33 118.24(12) . . ?
C23 C28 H28 107.8 . . ?
C23 C28 C29 109.37(11) . . ?
C23 C28 C31 113.25(11) . . ?
C29 C28 H28 107.8 . . ?
C31 C28 H28 107.8 . . ?
C31 C28 C29 110.55(11) . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C28 115.08(13) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.7 . . ?
C28 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.35(12) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 108.2 . . ?
C27 C33 C34 111.25(11) . . ?
C27 C33 C36 110.17(11) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C36 110.64(11) . . ?
C36 C33 H33 108.2 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.21(12) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C33 113.52(11) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 H38A 110.6 . . ?
O1 C38 H38B 110.6 . . ?
O1 C38 C39 105.49(13) . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.6 . . ?
C39 C38 H38B 110.6 . . ?
C38 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C38 C39 C40 104.26(13) . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 C39 104.24(13) . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
O1 C41 C40 104.97(13) . . ?
O1 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C42 C42 H42A 108.7 2_765 . ?
C42 C42 H42B 108.7 2_765 . ?
C42 C42 C43 114.0(3) 2_765 . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C42 C43 C44 113.6(3) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 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 . . ?
C42A C42A H42C 108.5 2_765 . ?
C42A C42A H42D 108.5 2_765 . ?
C42A C42A C43A 115.0(17) 2_765 . ?
H42C C42A H42D 107.5 . . ?
C43A C42A H42C 108.5 . . ?
C43A C42A H42D 108.5 . . ?
C42A C43A H43C 108.9 . . ?
C42A C43A H43D 108.9 . . ?
C42A C43A C44A 113.2(15) . . ?
H43C C43A H43D 107.8 . . ?
C44A C43A H43C 108.9 . . ?
C44A C43A H43D 108.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C38 C39 -142.91(10) . . . . ?
Ca1 O1 C41 C40 142.11(11) . . . . ?
Ca1 N1 C2 C1 -163.78(9) . . . . ?
Ca1 N1 C2 C3 17.03(18) . . . . ?
Ca1 N1 C6 C7 78.15(14) . . . . ?
Ca1 N1 C6 C11 -100.70(12) . . . . ?
Ca1 N2 C4 C3 -26.03(17) . . . . ?
Ca1 N2 C4 C5 153.24(9) . . . . ?
Ca1 N2 C22 C23 103.20(12) . . . . ?
Ca1 N2 C22 C27 -77.96(14) . . . . ?
O1 C38 C39 C40 -22.40(16) . . . . ?
N1 C2 C3 C4 16.3(2) . . . . ?
N1 C6 C7 C8 -178.87(12) . . . . ?
N1 C6 C7 C12 -0.92(19) . . . . ?
N1 C6 C11 C10 177.83(12) . . . . ?
N1 C6 C11 C17 -1.13(19) . . . . ?
N2 C22 C23 C24 176.21(12) . . . . ?
N2 C22 C23 C28 0.05(18) . . . . ?
N2 C22 C27 C26 -176.84(12) . . . . ?
N2 C22 C27 C33 2.11(19) . . . . ?
C1 C2 C3 C4 -162.98(14) . . . . ?
C2 N1 C6 C7 -92.74(15) . . . . ?
C2 N1 C6 C11 88.40(15) . . . . ?
C2 C3 C4 N2 -10.8(2) . . . . ?
C2 C3 C4 C5 169.93(14) . . . . ?
C4 N2 C22 C23 -89.31(14) . . . . ?
C4 N2 C22 C27 89.53(15) . . . . ?
C6 N1 C2 C1 7.43(18) . . . . ?
C6 N1 C2 C3 -171.77(13) . . . . ?
C6 C7 C8 C9 1.1(2) . . . . ?
C6 C7 C12 C13 141.86(13) . . . . ?
C6 C7 C12 C15 -93.23(15) . . . . ?
C6 C11 C17 C18 -140.61(13) . . . . ?
C6 C11 C17 C20 92.38(15) . . . . ?
C7 C6 C11 C10 -1.0(2) . . . . ?
C7 C6 C11 C17 -179.98(12) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C7 C12 C13 C14 -62.69(19) . . . . ?
C7 C12 C15 C16 -62.97(16) . . . . ?
C8 C7 C12 C13 -40.22(18) . . . . ?
C8 C7 C12 C15 84.69(16) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C6 1.1(2) . . . . ?
C9 C10 C11 C17 -179.94(14) . . . . ?
C10 C11 C17 C18 40.45(19) . . . . ?
C10 C11 C17 C20 -86.56(16) . . . . ?
C11 C6 C7 C8 0.0(2) . . . . ?
C11 C6 C7 C12 177.92(12) . . . . ?
C11 C17 C18 C19 62.61(18) . . . . ?
C11 C17 C20 C21 65.86(16) . . . . ?
C12 C7 C8 C9 -176.91(14) . . . . ?
C13 C12 C15 C16 65.01(16) . . . . ?
C15 C12 C13 C14 171.80(14) . . . . ?
C18 C17 C20 C21 -62.29(17) . . . . ?
C20 C17 C18 C19 -170.25(14) . . . . ?
C22 N2 C4 C3 165.85(12) . . . . ?
C22 N2 C4 C5 -14.87(17) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C22 C23 C28 C29 94.69(14) . . . . ?
C22 C23 C28 C31 -141.53(12) . . . . ?
C22 C27 C33 C34 -125.68(13) . . . . ?
C22 C27 C33 C36 111.24(14) . . . . ?
C23 C22 C27 C26 1.99(19) . . . . ?
C23 C22 C27 C33 -179.06(12) . . . . ?
C23 C24 C25 C26 1.2(2) . . . . ?
C23 C28 C29 C30 -171.64(13) . . . . ?
C23 C28 C31 C32 57.56(16) . . . . ?
C24 C23 C28 C29 -81.44(15) . . . . ?
C24 C23 C28 C31 42.34(17) . . . . ?
C24 C25 C26 C27 -1.9(2) . . . . ?
C25 C26 C27 C22 0.3(2) . . . . ?
C25 C26 C27 C33 -178.69(13) . . . . ?
C26 C27 C33 C34 53.27(16) . . . . ?
C26 C27 C33 C36 -69.80(15) . . . . ?
C27 C22 C23 C24 -2.65(19) . . . . ?
C27 C22 C23 C28 -178.81(12) . . . . ?
C27 C33 C34 C35 166.24(13) . . . . ?
C27 C33 C36 C37 -63.39(15) . . . . ?
C28 C23 C24 C25 177.27(13) . . . . ?
C29 C28 C31 C32 -179.31(12) . . . . ?
C31 C28 C29 C30 63.01(17) . . . . ?
C34 C33 C36 C37 173.18(12) . . . . ?
C36 C33 C34 C35 -70.95(16) . . . . ?
C38 O1 C41 C40 -40.17(16) . . . . ?
C38 C39 C40 C41 -1.62(17) . . . . ?
C39 C40 C41 O1 25.16(17) . . . . ?
C41 O1 C38 C39 39.24(15) . . . . ?
C42 C42 C43 C44 -179.5(3) 2_765 . . . ?
C42A C42A C43A C44A -170(2) 2_765 . . . ?

_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 0.000 245.6 52.4 '1 Hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2018-03-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.851
####################################################################### 
# 
# 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_hasj201117b
_database_code_depnum_ccdc_archive 'CCDC 2240706'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 Ca Mg N4'
_chemical_formula_sum            'C90 H134 Ca Mg N4'
_chemical_formula_weight         1336.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C90H134CaMgN4
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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.38232(18)
_cell_length_b                   28.8484(3)
_cell_length_c                   21.8547(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.1984(12)
_cell_angle_gamma                90
_cell_volume                     7794.57(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15926
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.3570
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_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 orangish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0517
0 1 1 0.0130
1 0 0 0.0651
1 19 1 0.0052
0 0 -1 0.0445
-1 0 -1 0.1087
-2 1 -1 0.1086
1 -12 -11 0.0505
0 -2 1 0.0498
0 2 -1 0.0167
0 14 9 0.0076
1 -15 -9 0.0495
-2 -1 0 0.1156
-1 -1 1 0.0958
5 15 0 0.0265
4 -9 9 0.0634

_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.058
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
-0.0033 -0.9907 -1.0029 -0.0063 -0.0039 -0.0882
0.0033 0.9907 1.0029 0.0063 0.0039 0.0882
0.9990 -0.0056 -0.0065 -0.1213 -0.0236 0.0153
0.7114 18.5628 1.3847 0.1312 -0.7013 0.7007
-0.0024 0.0098 -0.9992 0.0057 -0.0440 -0.0549
-1.0014 0.0154 -0.9927 0.1270 -0.0203 -0.0702
-1.9996 1.0216 -0.9825 0.2603 -0.0367 -0.0523
0.7718 -12.4927 -10.5237 -0.1896 0.0238 -0.9816
0.0006 -2.0110 0.9919 -0.0297 0.1240 -0.0116
-0.0006 2.0110 -0.9919 0.0297 -0.1240 0.0116
-0.4644 14.4020 9.0465 0.1832 -0.1722 0.9679
0.5445 -14.5706 -8.8840 -0.1958 0.1841 -0.9632
-1.9990 -0.9894 0.0094 0.2306 0.0873 -0.0639
-0.9975 -1.0048 1.0021 0.1037 0.1076 0.0063
5.0577 14.5549 -0.2479 -0.4364 -0.7143 0.5472
4.4373 -9.0295 9.2137 -0.6967 0.6599 0.2814

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.764
_diffrn_reflns_theta_min         3.064
_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 0.998
_diffrn_measured_fraction_theta_max 0.974
_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 -17.00   1.00   10.00    --  -41.48 -38.00-150.00   99
  2  ω     27.00  98.00   1.00   10.00    --   41.48-125.00 150.00   71
  3  ω     27.00  98.00   1.00   10.00    --   41.48-125.00 -90.00   71
  4  ω     31.00 130.00   1.00   40.00    --  104.33 -45.00-120.00   99
  5  ω     75.00 177.00   1.00   40.00    --  104.33  61.00 150.00  102
  6  ω     32.00 133.00   1.00   40.00    --  104.33 -61.00   0.00  101
  7  ω    103.00 178.00   1.00   40.00    --  104.33  77.00-120.00   75
  8  ω     22.00 106.00   1.00   40.00    --  104.33 -94.00-150.00   84
  9  ω   -114.00 -13.00   1.00   10.00    --  -41.48 -57.00 120.00  101
 10  ω   -115.00 -11.00   1.00   10.00    --  -41.48 -69.00  40.00  104
 11  ω     52.00 115.00   1.00   40.00    --  104.33  15.00  30.00   63
;
_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      -0.1214051000
_diffrn_orient_matrix_UB_12      0.0121149000
_diffrn_orient_matrix_UB_13      -0.0052695000
_diffrn_orient_matrix_UB_21      -0.0235871000
_diffrn_orient_matrix_UB_22      -0.0401339000
_diffrn_orient_matrix_UB_23      0.0436523000
_diffrn_orient_matrix_UB_31      0.0158818000
_diffrn_orient_matrix_UB_32      0.0330153000
_diffrn_orient_matrix_UB_33      0.0552451000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13059
_reflns_number_total             15115
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         15115
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.012
_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)+(0.0425P)²+2.8654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0928
_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
 C39A-C33 \\sim C39-C33
 with sigma of 0.02
 C42-C39 \\sim C39A-C42A \\sim C39A-C40A \\sim C40-C39
 with sigma of 0.02
 C41-C40 \\sim C40A-C41A \\sim C43A-C42A \\sim C43-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C33 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A
\\sim C41A \\sim C42A \\sim C43A: within 4A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 4A
4. Others
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40c)=Sof(H40d)=Sof(C41A)=Sof(H41d)=
 Sof(H41e)=Sof(H41f)=Sof(C42A)=Sof(H42c)=Sof(H42d)=Sof(C43A)=Sof(H43d)=
 Sof(H43e)=Sof(H43f)=1-FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C41)=Sof(H41a)=Sof(H41b)=
 Sof(H41c)=Sof(C42)=Sof(H42a)=Sof(H42b)=Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(H43c)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C65(H65), C70(H70), C81(H81), C86(H86),
 C39(H39), C39A(H39A)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b), C24(H24a,H24b), C26(H26a,H26b), C35(H35a,
 H35b), C37(H37a,H37b), C66(H66a,H66b), C68(H68a,H68b), C71(H71a,H71b),
 C73(H73a,H73b), C82(H82a,H82b), C84(H84a,H84b), C87(H87a,H87b), C89(H89a,H89b),
  C40(H40a,H40b), C42(H42a,H42b), C40A(H40c,H40d), C42A(H42c,H42d)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C49(H49),
 C50(H50), C51(H51), C52(H52), C56(H56), C61(H61), C62(H62), C63(H63), C77(H77),
  C78(H78), C79(H79)
5.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c),
 C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C38(H38a,H38b,
 H38c), C54(H54a,H54b,H54c), C58(H58a,H58b,H58c), C67(H67a,H67b,H67c), C69(H69a,
 H69b,H69c), C72(H72a,H72b,H72c), C74(H74a,H74b,H74c), C83(H83a,H83b,H83c),
 C85(H85a,H85b,H85c), C88(H88a,H88b,H88c), C90(H90a,H90b,H90c), C41(H41a,H41b,
 H41c), C43(H43a,H43b,H43c), C41A(H41d,H41e,H41f), C43A(H43d,H43e,H43f)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.67524(2) 0.55529(2) 0.22193(2) 0.01695(7) Uani 1 1 d . . . . .
Mg1 Mg 0.72399(3) 0.66733(2) 0.38409(2) 0.01573(9) Uani 1 1 d . . . . .
N1 N 0.72608(8) 0.66636(4) 0.48000(5) 0.0147(2) Uani 1 1 d . . . . .
N2 N 0.74347(9) 0.74006(4) 0.38306(5) 0.0173(2) Uani 1 1 d . . . . .
N3 N 0.75539(9) 0.54618(4) 0.12796(5) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.55370(8) 0.50677(4) 0.16519(5) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.73351(10) 0.70370(5) 0.51589(6) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.73903(11) 0.74886(5) 0.49180(6) 0.0187(3) Uani 1 1 d . . . . .
H2 H 0.737788 0.772150 0.522477 0.022 Uiso 1 1 calc R U . . .
C3 C 0.74596(10) 0.76724(4) 0.43254(6) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.74162(11) 0.70445(5) 0.58858(6) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.85581(11) 0.72207(5) 0.60895(6) 0.0217(3) Uani 1 1 d . . . . .
H5A H 0.910005 0.699757 0.596389 0.033 Uiso 1 1 calc R U . . .
H5B H 0.861436 0.725482 0.653626 0.033 Uiso 1 1 calc R U . . .
H5C H 0.868437 0.752138 0.589751 0.033 Uiso 1 1 calc R U . . .
C6 C 0.72442(12) 0.65867(5) 0.62304(6) 0.0214(3) Uani 1 1 d . . . . .
H6A H 0.653889 0.645547 0.609924 0.032 Uiso 1 1 calc R U . . .
H6B H 0.726766 0.664662 0.667234 0.032 Uiso 1 1 calc R U . . .
H6C H 0.781676 0.636696 0.613885 0.032 Uiso 1 1 calc R U . . .
C7 C 0.65779(11) 0.73868(5) 0.61304(6) 0.0228(3) Uani 1 1 d . . . . .
H7A H 0.671148 0.769825 0.597245 0.034 Uiso 1 1 calc R U . . .
H7B H 0.664492 0.739149 0.657929 0.034 Uiso 1 1 calc R U . . .
H7C H 0.584692 0.728706 0.599422 0.034 Uiso 1 1 calc R U . . .
C8 C 0.75748(12) 0.82194(5) 0.43444(6) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.77159(13) 0.84760(5) 0.37367(6) 0.0254(3) Uani 1 1 d . . . . .
H9A H 0.834028 0.834847 0.353740 0.038 Uiso 1 1 calc R U . . .
H9B H 0.783414 0.880666 0.381876 0.038 Uiso 1 1 calc R U . . .
H9C H 0.706329 0.843640 0.346702 0.038 Uiso 1 1 calc R U . . .
C10 C 0.85664(12) 0.83578(5) 0.47679(6) 0.0252(3) Uani 1 1 d . . . . .
H10A H 0.848584 0.823067 0.517866 0.038 Uiso 1 1 calc R U . . .
H10B H 0.861501 0.869646 0.479182 0.038 Uiso 1 1 calc R U . . .
H10C H 0.922589 0.823394 0.460128 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65596(13) 0.84268(5) 0.46228(7) 0.0270(3) Uani 1 1 d . . . . .
H11A H 0.591066 0.832473 0.438285 0.041 Uiso 1 1 calc R U . . .
H11B H 0.660204 0.876592 0.461463 0.041 Uiso 1 1 calc R U . . .
H11C H 0.652319 0.832104 0.504729 0.041 Uiso 1 1 calc R U . . .
C12 C 0.72318(10) 0.61960(4) 0.50260(5) 0.0150(2) Uani 1 1 d . . . . .
C13 C 0.82056(10) 0.59623(4) 0.51986(6) 0.0164(3) Uani 1 1 d . . . . .
C14 C 0.81407(11) 0.55030(5) 0.53954(6) 0.0185(3) Uani 1 1 d . . . . .
H14 H 0.878625 0.534116 0.551558 0.022 Uiso 1 1 calc R U . . .
C15 C 0.71580(11) 0.52791(5) 0.54190(6) 0.0197(3) Uani 1 1 d . . . . .
H15 H 0.713202 0.496835 0.556114 0.024 Uiso 1 1 calc R U . . .
C16 C 0.62090(11) 0.55075(5) 0.52353(6) 0.0191(3) Uani 1 1 d . . . . .
H16 H 0.553793 0.534976 0.525254 0.023 Uiso 1 1 calc R U . . .
C17 C 0.62196(10) 0.59645(5) 0.50255(6) 0.0166(3) Uani 1 1 d . . . . .
C18 C 0.93078(10) 0.61984(5) 0.51930(6) 0.0177(3) Uani 1 1 d . . . . .
H18 H 0.916731 0.653970 0.518103 0.021 Uiso 1 1 calc R U . . .
C19 C 1.00177(11) 0.61044(5) 0.57823(6) 0.0230(3) Uani 1 1 d . . . . .
H19A H 0.960302 0.618579 0.614151 0.028 Uiso 1 1 calc R U . . .
H19B H 1.018394 0.576904 0.580668 0.028 Uiso 1 1 calc R U . . .
C20 C 1.10793(12) 0.63767(6) 0.58148(7) 0.0297(3) Uani 1 1 d . . . . .
H20A H 1.153227 0.627209 0.548805 0.045 Uiso 1 1 calc R U . . .
H20B H 1.146137 0.632441 0.621370 0.045 Uiso 1 1 calc R U . . .
H20C H 1.092444 0.670799 0.576363 0.045 Uiso 1 1 calc R U . . .
C21 C 0.99065(11) 0.60810(5) 0.46118(6) 0.0196(3) Uani 1 1 d . . . . .
H21A H 0.939151 0.611613 0.425173 0.023 Uiso 1 1 calc R U . . .
H21B H 1.048960 0.631181 0.457029 0.023 Uiso 1 1 calc R U . . .
C22 C 1.04045(11) 0.55977(5) 0.45916(7) 0.0230(3) Uani 1 1 d . . . . .
H22A H 1.072119 0.555099 0.419522 0.035 Uiso 1 1 calc R U . . .
H22B H 0.984240 0.536435 0.464532 0.035 Uiso 1 1 calc R U . . .
H22C H 1.096957 0.556737 0.492140 0.035 Uiso 1 1 calc R U . . .
C23 C 0.51670(10) 0.62012(5) 0.47947(6) 0.0182(3) Uani 1 1 d . . . . .
H23 H 0.533124 0.636966 0.441093 0.022 Uiso 1 1 calc R U . . .
C24 C 0.42550(11) 0.58549(5) 0.46166(6) 0.0211(3) Uani 1 1 d . . . . .
H24A H 0.455669 0.559799 0.437901 0.025 Uiso 1 1 calc R U . . .
H24B H 0.397737 0.572142 0.499449 0.025 Uiso 1 1 calc R U . . .
C25 C 0.33159(11) 0.60753(5) 0.42375(7) 0.0280(3) Uani 1 1 d . . . . .
H25A H 0.358673 0.621406 0.386649 0.042 Uiso 1 1 calc R U . . .
H25B H 0.298087 0.631596 0.448031 0.042 Uiso 1 1 calc R U . . .
H25C H 0.277775 0.583715 0.412241 0.042 Uiso 1 1 calc R U . . .
C26 C 0.47749(11) 0.65690(5) 0.52419(6) 0.0222(3) Uani 1 1 d . . . . .
H26A H 0.537932 0.678424 0.534818 0.027 Uiso 1 1 calc R U . . .
H26B H 0.418745 0.675122 0.503118 0.027 Uiso 1 1 calc R U . . .
C27 C 0.43619(12) 0.63714(6) 0.58335(7) 0.0277(3) Uani 1 1 d . . . . .
H27A H 0.365230 0.622793 0.574705 0.042 Uiso 1 1 calc R U . . .
H27B H 0.429668 0.662160 0.613250 0.042 Uiso 1 1 calc R U . . .
H27C H 0.487159 0.613774 0.600073 0.042 Uiso 1 1 calc R U . . .
C28 C 0.75180(12) 0.75593(4) 0.32135(6) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.85093(12) 0.74953(5) 0.29370(6) 0.0238(3) Uani 1 1 d . . . . .
C30 C 0.85641(14) 0.76320(5) 0.23230(7) 0.0289(3) Uani 1 1 d . . . . .
H30 H 0.922848 0.760453 0.212857 0.035 Uiso 1 1 calc R U . . .
C31 C 0.76649(15) 0.78061(5) 0.19976(7) 0.0334(4) Uani 1 1 d . . . . .
H31 H 0.772239 0.790126 0.158450 0.040 Uiso 1 1 calc R U . . .
C32 C 0.66871(14) 0.78436(5) 0.22637(7) 0.0303(3) Uani 1 1 d . . . . .
H32 H 0.607281 0.795256 0.202627 0.036 Uiso 1 1 calc R U . . .
C33 C 0.65830(13) 0.77246(5) 0.28754(6) 0.0251(3) Uani 1 1 d D U . . .
C34 C 0.94852(12) 0.72752(5) 0.32874(6) 0.0230(3) Uani 1 1 d . . . . .
H34 H 0.919578 0.701763 0.353695 0.028 Uiso 1 1 calc R U . . .
C35 C 1.02747(13) 0.70533(6) 0.28577(7) 0.0327(3) Uani 1 1 d . . . . .
H35A H 0.985950 0.685661 0.255711 0.039 Uiso 1 1 calc R U . . .
H35B H 1.062383 0.730197 0.262710 0.039 Uiso 1 1 calc R U . . .
C36 C 1.11547(13) 0.67583(7) 0.31835(8) 0.0391(4) Uani 1 1 d . . . . .
H36A H 1.159002 0.660888 0.287866 0.059 Uiso 1 1 calc R U . . .
H36B H 1.081883 0.652051 0.343072 0.059 Uiso 1 1 calc R U . . .
H36C H 1.162003 0.695620 0.345033 0.059 Uiso 1 1 calc R U . . .
C37 C 1.00801(13) 0.76118(5) 0.37465(7) 0.0274(3) Uani 1 1 d . . . . .
H37A H 1.076481 0.771194 0.357407 0.033 Uiso 1 1 calc R U . . .
H37B H 0.962640 0.789092 0.379185 0.033 Uiso 1 1 calc R U . . .
C38 C 1.03363(15) 0.74014(6) 0.43810(7) 0.0341(4) Uani 1 1 d . . . . .
H38A H 1.081645 0.713400 0.434400 0.051 Uiso 1 1 calc R U . . .
H38B H 0.966330 0.730126 0.455639 0.051 Uiso 1 1 calc R U . . .
H38C H 1.069325 0.763420 0.464896 0.051 Uiso 1 1 calc R U . . .
C44 C 0.60221(11) 0.62276(5) 0.32010(6) 0.0201(3) Uani 1 1 d . . . . .
H44 H 0.5235(14) 0.6243(6) 0.3189(8) 0.026(4) Uiso 1 1 d . . . . .
C45 C 0.65390(11) 0.64299(5) 0.26688(6) 0.0203(3) Uani 1 1 d . . . . .
H45 H 0.6124(14) 0.6607(6) 0.2373(8) 0.029(4) Uiso 1 1 d . . . . .
C46 C 0.76386(11) 0.64012(5) 0.26748(6) 0.0195(3) Uani 1 1 d . . . . .
H46 H 0.8079(14) 0.6549(6) 0.2357(8) 0.027(4) Uiso 1 1 d . . . . .
C47 C 0.81876(11) 0.61761(5) 0.32137(6) 0.0186(3) Uani 1 1 d . . . . .
H47 H 0.8989(13) 0.6149(6) 0.3201(7) 0.022(4) Uiso 1 1 d . . . . .
C48 C 0.76374(10) 0.57499(5) 0.34103(6) 0.0172(3) Uani 1 1 d . . . . .
C49 C 0.81429(11) 0.53447(5) 0.36296(6) 0.0213(3) Uani 1 1 d . . . . .
H49 H 0.890794 0.531985 0.362937 0.026 Uiso 1 1 calc R U . . .
C50 C 0.75445(12) 0.49753(5) 0.38493(6) 0.0248(3) Uani 1 1 d . . . . .
H50 H 0.790459 0.471620 0.403518 0.030 Uiso 1 1 calc R U . . .
C51 C 0.64286(12) 0.49883(5) 0.37954(6) 0.0246(3) Uani 1 1 d . . . . .
H51 H 0.601950 0.473336 0.393129 0.030 Uiso 1 1 calc R U . . .
C52 C 0.59024(11) 0.53769(5) 0.35406(6) 0.0214(3) Uani 1 1 d . . . . .
H52 H 0.513879 0.537209 0.346818 0.026 Uiso 1 1 calc R U . . .
C53 C 0.64833(11) 0.57736(5) 0.33902(6) 0.0177(3) Uani 1 1 d . . . . .
C54 C 0.81308(11) 0.51482(5) 0.02915(6) 0.0225(3) Uani 1 1 d . . . . .
H54A H 0.872205 0.537046 0.036597 0.034 Uiso 1 1 calc R U . . .
H54B H 0.774766 0.521723 -0.010241 0.034 Uiso 1 1 calc R U . . .
H54C H 0.842668 0.483331 0.028214 0.034 Uiso 1 1 calc R U . . .
C55 C 0.73486(10) 0.51846(5) 0.08020(6) 0.0178(3) Uani 1 1 d . . . . .
C56 C 0.64274(11) 0.49016(5) 0.07301(6) 0.0183(3) Uani 1 1 d . . . . .
H56 H 0.638954 0.471002 0.037603 0.022 Uiso 1 1 calc R U . . .
C57 C 0.55528(10) 0.48635(4) 0.11113(6) 0.0174(3) Uani 1 1 d . . . . .
C58 C 0.45984(11) 0.45834(5) 0.08462(6) 0.0218(3) Uani 1 1 d . . . . .
H58A H 0.402471 0.458066 0.113752 0.033 Uiso 1 1 calc R U . . .
H58B H 0.483123 0.426494 0.077012 0.033 Uiso 1 1 calc R U . . .
H58C H 0.432370 0.472412 0.046014 0.033 Uiso 1 1 calc R U . . .
C59 C 0.84399(11) 0.57777(5) 0.12812(6) 0.0189(3) Uani 1 1 d . . . . .
C60 C 0.83584(11) 0.61857(5) 0.09201(6) 0.0221(3) Uani 1 1 d . . . . .
C61 C 0.91932(12) 0.65101(5) 0.09879(7) 0.0267(3) Uani 1 1 d . . . . .
H61 H 0.915818 0.678525 0.074887 0.032 Uiso 1 1 calc R U . . .
C62 C 1.00667(12) 0.64384(5) 0.13952(7) 0.0280(3) Uani 1 1 d . . . . .
H62 H 1.062141 0.666550 0.143783 0.034 Uiso 1 1 calc R U . . .
C63 C 1.01407(11) 0.60377(5) 0.17426(7) 0.0253(3) Uani 1 1 d . . . . .
H63 H 1.074957 0.599331 0.202046 0.030 Uiso 1 1 calc R U . . .
C64 C 0.93403(11) 0.56973(5) 0.16936(6) 0.0209(3) Uani 1 1 d . . . . .
C65 C 0.73734(12) 0.62705(5) 0.04788(7) 0.0246(3) Uani 1 1 d . . . . .
H65 H 0.712927 0.595841 0.032744 0.029 Uiso 1 1 calc R U . . .
C66 C 0.76161(13) 0.65543(5) -0.00927(7) 0.0294(3) Uani 1 1 d . . . . .
H66A H 0.692758 0.661839 -0.032972 0.035 Uiso 1 1 calc R U . . .
H66B H 0.793247 0.685570 0.003950 0.035 Uiso 1 1 calc R U . . .
C67 C 0.83834(14) 0.63155(6) -0.05070(7) 0.0354(4) Uani 1 1 d . . . . .
H67A H 0.851640 0.651707 -0.085581 0.053 Uiso 1 1 calc R U . . .
H67B H 0.806155 0.602357 -0.065655 0.053 Uiso 1 1 calc R U . . .
H67C H 0.906896 0.625128 -0.027673 0.053 Uiso 1 1 calc R U . . .
C68 C 0.64158(12) 0.64793(5) 0.08090(7) 0.0284(3) Uani 1 1 d . . . . .
H68A H 0.577474 0.648787 0.051752 0.034 Uiso 1 1 calc R U . . .
H68B H 0.624376 0.627087 0.115006 0.034 Uiso 1 1 calc R U . . .
C69 C 0.66084(14) 0.69624(6) 0.10640(8) 0.0345(4) Uani 1 1 d . . . . .
H69A H 0.673887 0.717655 0.072796 0.052 Uiso 1 1 calc R U . . .
H69B H 0.723995 0.695915 0.135495 0.052 Uiso 1 1 calc R U . . .
H69C H 0.597091 0.706410 0.127416 0.052 Uiso 1 1 calc R U . . .
C70 C 0.94343(11) 0.52477(5) 0.20640(6) 0.0217(3) Uani 1 1 d . . . . .
H70 H 0.873207 0.521044 0.226349 0.026 Uiso 1 1 calc R U . . .
C71 C 0.95577(11) 0.48150(5) 0.16593(7) 0.0245(3) Uani 1 1 d . . . . .
H71A H 0.954859 0.453599 0.192262 0.029 Uiso 1 1 calc R U . . .
H71B H 0.892534 0.479631 0.136247 0.029 Uiso 1 1 calc R U . . .
C72 C 1.05823(13) 0.48079(6) 0.13075(8) 0.0338(4) Uani 1 1 d . . . . .
H72A H 1.058203 0.453207 0.104568 0.051 Uiso 1 1 calc R U . . .
H72B H 1.121516 0.480019 0.159736 0.051 Uiso 1 1 calc R U . . .
H72C H 1.061038 0.508666 0.105272 0.051 Uiso 1 1 calc R U . . .
C73 C 1.03174(11) 0.52661(5) 0.25868(7) 0.0258(3) Uani 1 1 d . . . . .
H73A H 1.102565 0.531928 0.240985 0.031 Uiso 1 1 calc R U . . .
H73B H 1.017334 0.553263 0.285575 0.031 Uiso 1 1 calc R U . . .
C74 C 1.03839(12) 0.48256(6) 0.29736(7) 0.0297(3) Uani 1 1 d . . . . .
H74A H 1.074288 0.458123 0.274878 0.045 Uiso 1 1 calc R U . . .
H74B H 0.965256 0.472459 0.306068 0.045 Uiso 1 1 calc R U . . .
H74C H 1.079893 0.488811 0.335974 0.045 Uiso 1 1 calc R U . . .
C75 C 0.46877(10) 0.49953(5) 0.20546(6) 0.0166(3) Uani 1 1 d . . . . .
C76 C 0.40299(10) 0.53797(5) 0.21906(6) 0.0175(3) Uani 1 1 d . . . . .
C77 C 0.33125(10) 0.53329(5) 0.26566(6) 0.0205(3) Uani 1 1 d . . . . .
H77 H 0.285708 0.558534 0.274945 0.025 Uiso 1 1 calc R U . . .
C78 C 0.32528(11) 0.49243(5) 0.29864(6) 0.0225(3) Uani 1 1 d . . . . .
H78 H 0.277174 0.490138 0.330884 0.027 Uiso 1 1 calc R U . . .
C79 C 0.38908(11) 0.45504(5) 0.28475(6) 0.0212(3) Uani 1 1 d . . . . .
H79 H 0.384229 0.427296 0.307849 0.025 Uiso 1 1 calc R U . . .
C80 C 0.46063(10) 0.45699(5) 0.23755(6) 0.0181(3) Uani 1 1 d . . . . .
C81 C 0.41132(10) 0.58389(5) 0.18409(6) 0.0189(3) Uani 1 1 d . . . . .
H81 H 0.489031 0.593403 0.188461 0.023 Uiso 1 1 calc R U . . .
C82 C 0.34666(11) 0.62307(5) 0.21238(6) 0.0224(3) Uani 1 1 d . . . . .
H82A H 0.269337 0.614168 0.210823 0.027 Uiso 1 1 calc R U . . .
H82B H 0.371212 0.626382 0.256052 0.027 Uiso 1 1 calc R U . . .
C83 C 0.35709(13) 0.66975(5) 0.18097(7) 0.0299(3) Uani 1 1 d . . . . .
H83A H 0.323954 0.668022 0.139248 0.045 Uiso 1 1 calc R U . . .
H83B H 0.433763 0.677788 0.179287 0.045 Uiso 1 1 calc R U . . .
H83C H 0.320265 0.693534 0.204120 0.045 Uiso 1 1 calc R U . . .
C84 C 0.38316(11) 0.57943(5) 0.11468(6) 0.0221(3) Uani 1 1 d . . . . .
H84A H 0.402115 0.608797 0.094427 0.027 Uiso 1 1 calc R U . . .
H84B H 0.428062 0.554555 0.097979 0.027 Uiso 1 1 calc R U . . .
C85 C 0.26537(13) 0.56874(6) 0.09884(7) 0.0328(3) Uani 1 1 d . . . . .
H85A H 0.253699 0.565548 0.054318 0.049 Uiso 1 1 calc R U . . .
H85B H 0.220356 0.594005 0.113225 0.049 Uiso 1 1 calc R U . . .
H85C H 0.245697 0.539720 0.118712 0.049 Uiso 1 1 calc R U . . .
C86 C 0.52492(11) 0.41350(5) 0.22221(6) 0.0202(3) Uani 1 1 d . . . . .
H86 H 0.544304 0.416291 0.178549 0.024 Uiso 1 1 calc R U . . .
C87 C 0.63119(11) 0.40804(5) 0.26155(6) 0.0219(3) Uani 1 1 d . . . . .
H87A H 0.614824 0.410435 0.305263 0.026 Uiso 1 1 calc R U . . .
H87B H 0.660160 0.376569 0.254900 0.026 Uiso 1 1 calc R U . . .
C88 C 0.71827(11) 0.44307(5) 0.24879(7) 0.0246(3) Uani 1 1 d . . . . .
H88A H 0.698268 0.473418 0.264831 0.037 Uiso 1 1 calc R U . . .
H88B H 0.725693 0.445337 0.204482 0.037 Uiso 1 1 calc R U . . .
H88C H 0.787187 0.433113 0.268808 0.037 Uiso 1 1 calc R U . . .
C89 C 0.45797(12) 0.36874(5) 0.22754(7) 0.0253(3) Uani 1 1 d . . . . .
H89A H 0.503049 0.342170 0.215861 0.030 Uiso 1 1 calc R U . . .
H89B H 0.441639 0.364493 0.271014 0.030 Uiso 1 1 calc R U . . .
C90 C 0.35219(13) 0.36727(6) 0.18879(8) 0.0320(3) Uani 1 1 d . . . . .
H90A H 0.367179 0.370005 0.145374 0.048 Uiso 1 1 calc R U . . .
H90B H 0.305924 0.393036 0.200333 0.048 Uiso 1 1 calc R U . . .
H90C H 0.315280 0.337835 0.195665 0.048 Uiso 1 1 calc R U . . .
C39 C 0.55044(17) 0.77806(6) 0.31796(12) 0.0241(4) Uani 0.917(3) 1 d D U P A 1
H39 H 0.568108 0.792104 0.359140 0.029 Uiso 0.917(3) 1 calc R U P A 1
C40 C 0.46825(16) 0.81108(6) 0.28451(8) 0.0306(4) Uani 0.917(3) 1 d D U P A 1
H40A H 0.455586 0.800128 0.241777 0.037 Uiso 0.917(3) 1 calc R U P A 1
H40B H 0.398688 0.808740 0.304536 0.037 Uiso 0.917(3) 1 calc R U P A 1
C41 C 0.50089(18) 0.86181(6) 0.28295(10) 0.0423(5) Uani 0.917(3) 1 d D U P A 1
H41A H 0.568070 0.864945 0.261636 0.063 Uiso 0.917(3) 1 calc R U P A 1
H41B H 0.512152 0.873458 0.324947 0.063 Uiso 0.917(3) 1 calc R U P A 1
H41C H 0.443490 0.879768 0.261262 0.063 Uiso 0.917(3) 1 calc R U P A 1
C42 C 0.49225(14) 0.73211(6) 0.32966(10) 0.0293(4) Uani 0.917(3) 1 d D U P A 1
H42A H 0.451231 0.722541 0.291570 0.035 Uiso 0.917(3) 1 calc R U P A 1
H42B H 0.547031 0.707905 0.339805 0.035 Uiso 0.917(3) 1 calc R U P A 1
C43 C 0.4150(2) 0.73498(8) 0.38123(13) 0.0496(6) Uani 0.917(3) 1 d D U P A 1
H43A H 0.360003 0.758663 0.371388 0.074 Uiso 0.917(3) 1 calc R U P A 1
H43B H 0.455419 0.743243 0.419507 0.074 Uiso 0.917(3) 1 calc R U P A 1
H43C H 0.379767 0.704879 0.386034 0.074 Uiso 0.917(3) 1 calc R U P A 1
C39A C 0.5533(18) 0.7878(7) 0.3143(15) 0.031(2) Uani 0.083(3) 1 d D U P A 2
H39A H 0.562234 0.796363 0.358665 0.038 Uiso 0.083(3) 1 calc R U P A 2
C40A C 0.5172(16) 0.8285(7) 0.2731(9) 0.033(2) Uani 0.083(3) 1 d D U P A 2
H40C H 0.495442 0.818219 0.231030 0.040 Uiso 0.083(3) 1 calc R U P A 2
H40D H 0.574146 0.852502 0.271558 0.040 Uiso 0.083(3) 1 calc R U P A 2
C41A C 0.4202(16) 0.8456(7) 0.3075(10) 0.042(3) Uani 0.083(3) 1 d D U P A 2
H41D H 0.387771 0.872512 0.286192 0.064 Uiso 0.083(3) 1 calc R U P A 2
H41E H 0.444389 0.854406 0.349341 0.064 Uiso 0.083(3) 1 calc R U P A 2
H41F H 0.366381 0.820751 0.308913 0.064 Uiso 0.083(3) 1 calc R U P A 2
C42A C 0.4960(16) 0.7420(7) 0.3035(11) 0.029(2) Uani 0.083(3) 1 d D U P A 2
H42C H 0.548842 0.716593 0.310815 0.035 Uiso 0.083(3) 1 calc R U P A 2
H42D H 0.469157 0.740363 0.260009 0.035 Uiso 0.083(3) 1 calc R U P A 2
C43A C 0.3996(18) 0.7341(8) 0.3446(12) 0.041(3) Uani 0.083(3) 1 d D U P A 2
H43D H 0.333757 0.747313 0.324592 0.062 Uiso 0.083(3) 1 calc R U P A 2
H43E H 0.414624 0.749278 0.384268 0.062 Uiso 0.083(3) 1 calc R U P A 2
H43F H 0.389488 0.700804 0.350830 0.062 Uiso 0.083(3) 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 N3 2.3450(11) . ?
Ca1 N4 2.3566(11) . ?
Ca1 C44 3.0701(14) . ?
Ca1 C45 2.7320(13) . ?
Ca1 C46 2.8393(13) . ?
Ca1 C48 2.8250(12) . ?
Ca1 C52 3.1691(14) . ?
Ca1 C53 2.6758(13) . ?
Mg1 N1 2.0950(11) . ?
Mg1 N2 2.1122(12) . ?
Mg1 C44 2.3765(14) . ?
Mg1 C45 2.7495(14) . ?
Mg1 C46 2.7377(14) . ?
Mg1 C47 2.3435(14) . ?
N1 C1 1.3328(17) . ?
N1 C12 1.4375(16) . ?
N2 C3 1.3349(17) . ?
N2 C28 1.4333(17) . ?
N3 C55 1.3282(17) . ?
N3 C59 1.4261(17) . ?
N4 C57 1.3213(17) . ?
N4 C75 1.4238(17) . ?
C1 C2 1.4083(18) . ?
C1 C4 1.5862(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.4064(19) . ?
C3 C8 1.5847(18) . ?
C4 C5 1.5445(18) . ?
C4 C6 1.5408(18) . ?
C4 C7 1.5493(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5388(19) . ?
C8 C10 1.5482(19) . ?
C8 C11 1.547(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4142(18) . ?
C12 C17 1.4201(18) . ?
C13 C14 1.3968(18) . ?
C13 C18 1.5259(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3811(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3869(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3961(18) . ?
C17 C23 1.5317(18) . ?
C18 H18 1.0000 . ?
C18 C19 1.5421(18) . ?
C18 C21 1.5437(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5261(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5414(18) . ?
C23 C26 1.5395(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5283(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.410(2) . ?
C28 C33 1.421(2) . ?
C29 C30 1.404(2) . ?
C29 C34 1.532(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(2) . ?
C33 C39 1.533(3) . ?
C33 C39A 1.522(19) . ?
C34 H34 1.0000 . ?
C34 C35 1.533(2) . ?
C34 C37 1.5522(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.531(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44 0.975(18) . ?
C44 C45 1.479(2) . ?
C44 C53 1.4785(19) . ?
C45 H45 0.953(18) . ?
C45 C46 1.363(2) . ?
C46 H46 1.001(18) . ?
C46 C47 1.4770(19) . ?
C47 H47 0.998(16) . ?
C47 C48 1.4809(18) . ?
C48 C49 1.3981(19) . ?
C48 C53 1.4289(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.4005(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.5214(18) . ?
C55 C56 1.4042(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.4069(19) . ?
C57 C58 1.5193(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.418(2) . ?
C59 C64 1.4132(19) . ?
C60 C61 1.396(2) . ?
C60 C65 1.532(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(2) . ?
C64 C70 1.530(2) . ?
C65 H65 1.0000 . ?
C65 C66 1.537(2) . ?
C65 C68 1.544(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.514(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.515(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.542(2) . ?
C70 C73 1.5376(19) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.520(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.526(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.4173(18) . ?
C75 C80 1.4200(19) . ?
C76 C77 1.3947(19) . ?
C76 C81 1.5356(18) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.381(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.3980(19) . ?
C80 C86 1.5329(19) . ?
C81 H81 1.0000 . ?
C81 C82 1.5349(19) . ?
C81 C84 1.5429(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.520(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.512(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.5392(19) . ?
C86 C89 1.5425(19) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.515(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.520(2) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.548(2) . ?
C39 C42 1.537(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.519(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39A H39A 1.0000 . ?
C39A C40A 1.531(16) . ?
C39A C42A 1.512(16) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.533(16) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.549(16) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 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
N3 Ca1 N4 76.21(4) . . ?
N3 Ca1 C44 147.00(4) . . ?
N3 Ca1 C45 118.22(4) . . ?
N3 Ca1 C46 103.27(4) . . ?
N3 Ca1 C48 131.92(4) . . ?
N3 Ca1 C52 163.40(4) . . ?
N3 Ca1 C53 161.01(4) . . ?
N4 Ca1 C44 122.68(4) . . ?
N4 Ca1 C45 131.87(4) . . ?
N4 Ca1 C46 156.84(4) . . ?
N4 Ca1 C48 143.88(4) . . ?
N4 Ca1 C52 98.60(4) . . ?
N4 Ca1 C53 122.32(4) . . ?
C44 Ca1 C52 48.63(4) . . ?
C45 Ca1 C44 28.78(4) . . ?
C45 Ca1 C46 28.25(4) . . ?
C45 Ca1 C48 61.49(4) . . ?
C45 Ca1 C52 77.11(4) . . ?
C46 Ca1 C44 48.07(4) . . ?
C46 Ca1 C52 87.72(4) . . ?
C48 Ca1 C44 48.92(4) . . ?
C48 Ca1 C46 51.77(4) . . ?
C48 Ca1 C52 47.48(4) . . ?
C53 Ca1 C44 28.79(4) . . ?
C53 Ca1 C45 54.27(4) . . ?
C53 Ca1 C46 61.70(4) . . ?
C53 Ca1 C48 29.96(4) . . ?
C53 Ca1 C52 26.01(4) . . ?
N1 Mg1 N2 91.66(4) . . ?
N1 Mg1 C44 123.61(5) . . ?
N1 Mg1 C45 156.11(5) . . ?
N1 Mg1 C46 159.18(5) . . ?
N1 Mg1 C47 126.75(5) . . ?
N2 Mg1 C44 126.89(5) . . ?
N2 Mg1 C45 105.91(4) . . ?
N2 Mg1 C46 104.37(4) . . ?
N2 Mg1 C47 122.72(5) . . ?
C44 Mg1 C45 32.50(4) . . ?
C44 Mg1 C46 55.84(4) . . ?
C46 Mg1 C45 28.77(4) . . ?
C47 Mg1 C44 69.31(5) . . ?
C47 Mg1 C45 56.02(4) . . ?
C47 Mg1 C46 32.64(4) . . ?
C1 N1 Mg1 125.08(9) . . ?
C1 N1 C12 123.93(11) . . ?
C12 N1 Mg1 110.94(8) . . ?
C3 N2 Mg1 124.92(9) . . ?
C3 N2 C28 125.09(11) . . ?
C28 N2 Mg1 109.98(8) . . ?
C55 N3 Ca1 133.15(9) . . ?
C55 N3 C59 120.01(11) . . ?
C59 N3 Ca1 106.82(8) . . ?
C57 N4 Ca1 133.98(9) . . ?
C57 N4 C75 122.39(11) . . ?
C75 N4 Ca1 103.52(7) . . ?
N1 C1 C2 122.06(12) . . ?
N1 C1 C4 126.79(11) . . ?
C2 C1 C4 111.11(11) . . ?
C1 C2 H2 112.8 . . ?
C3 C2 C1 134.42(12) . . ?
C3 C2 H2 112.8 . . ?
N2 C3 C2 121.64(12) . . ?
N2 C3 C8 127.17(12) . . ?
C2 C3 C8 111.19(11) . . ?
C5 C4 C1 107.39(10) . . ?
C5 C4 C7 108.12(11) . . ?
C6 C4 C1 118.37(11) . . ?
C6 C4 C5 106.88(11) . . ?
C6 C4 C7 105.31(11) . . ?
C7 C4 C1 110.37(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 118.09(11) . . ?
C9 C8 C10 105.51(11) . . ?
C9 C8 C11 106.70(12) . . ?
C10 C8 C3 109.85(11) . . ?
C11 C8 C3 108.75(11) . . ?
C11 C8 C10 107.44(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 120.12(11) . . ?
C13 C12 C17 121.02(12) . . ?
C17 C12 N1 118.68(11) . . ?
C12 C13 C18 122.33(11) . . ?
C14 C13 C12 118.13(12) . . ?
C14 C13 C18 119.52(11) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.40(12) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.07(12) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.35(12) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C23 121.69(11) . . ?
C16 C17 C12 117.93(12) . . ?
C16 C17 C23 120.37(11) . . ?
C13 C18 H18 106.6 . . ?
C13 C18 C19 112.54(11) . . ?
C13 C18 C21 112.30(10) . . ?
C19 C18 H18 106.6 . . ?
C19 C18 C21 111.78(11) . . ?
C21 C18 H18 106.6 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.39(12) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.3 . . ?
C18 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C18 115.94(11) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23 106.5 . . ?
C17 C23 C24 113.09(11) . . ?
C17 C23 C26 113.01(11) . . ?
C24 C23 H23 106.5 . . ?
C26 C23 H23 106.5 . . ?
C26 C23 C24 110.76(11) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 113.07(12) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.7 . . ?
C23 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C23 114.36(12) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 118.13(12) . . ?
C29 C28 C33 121.64(13) . . ?
C33 C28 N2 119.82(13) . . ?
C28 C29 C34 121.41(12) . . ?
C30 C29 C28 117.55(14) . . ?
C30 C29 C34 121.03(14) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.90(15) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.91(14) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.11(15) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C39 120.93(14) . . ?
C28 C33 C39A 125.9(12) . . ?
C32 C33 C28 117.75(15) . . ?
C32 C33 C39 121.31(15) . . ?
C32 C33 C39A 115.1(11) . . ?
C29 C34 H34 106.5 . . ?
C29 C34 C35 112.27(12) . . ?
C29 C34 C37 113.37(12) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C37 111.19(12) . . ?
C37 C34 H34 106.5 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.20(13) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 108.8 . . ?
C34 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C34 113.86(12) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Ca1 C44 H44 110.1(10) . . ?
Mg1 C44 Ca1 123.52(5) . . ?
Mg1 C44 H44 126.3(10) . . ?
C45 C44 Ca1 62.82(7) . . ?
C45 C44 Mg1 87.77(8) . . ?
C45 C44 H44 115.9(10) . . ?
C53 C44 Ca1 60.64(7) . . ?
C53 C44 Mg1 95.29(8) . . ?
C53 C44 H44 114.7(10) . . ?
C53 C44 C45 113.09(12) . . ?
Ca1 C45 Mg1 122.66(5) . . ?
Ca1 C45 H45 108.2(11) . . ?
Mg1 C45 H45 128.7(11) . . ?
C44 C45 Ca1 88.41(8) . . ?
C44 C45 Mg1 59.73(7) . . ?
C44 C45 H45 120.4(11) . . ?
C46 C45 Ca1 80.25(8) . . ?
C46 C45 Mg1 75.13(8) . . ?
C46 C45 C44 116.39(12) . . ?
C46 C45 H45 122.7(11) . . ?
Ca1 C46 H46 109.7(10) . . ?
Mg1 C46 Ca1 119.16(5) . . ?
Mg1 C46 H46 131.1(10) . . ?
C45 C46 Ca1 71.50(8) . . ?
C45 C46 Mg1 76.09(8) . . ?
C45 C46 H46 123.3(10) . . ?
C45 C46 C47 116.69(12) . . ?
C47 C46 Ca1 93.00(8) . . ?
C47 C46 Mg1 58.84(7) . . ?
C47 C46 H46 119.7(10) . . ?
Mg1 C47 H47 126.6(9) . . ?
C46 C47 Mg1 88.52(8) . . ?
C46 C47 H47 115.2(9) . . ?
C46 C47 C48 113.43(11) . . ?
C48 C47 Mg1 94.88(8) . . ?
C48 C47 H47 114.7(10) . . ?
C47 C48 Ca1 93.49(8) . . ?
C49 C48 Ca1 106.91(8) . . ?
C49 C48 C47 126.10(12) . . ?
C49 C48 C53 118.58(12) . . ?
C53 C48 Ca1 69.23(7) . . ?
C53 C48 C47 115.27(12) . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.28(13) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.81(13) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.87(13) . . ?
C52 C51 H51 120.1 . . ?
Ca1 C52 H52 103.2 . . ?
C51 C52 Ca1 108.70(9) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.01(13) . . ?
C53 C52 Ca1 56.92(7) . . ?
C53 C52 H52 119.5 . . ?
C44 C53 Ca1 90.58(8) . . ?
C48 C53 Ca1 80.81(7) . . ?
C48 C53 C44 114.90(12) . . ?
C52 C53 Ca1 97.06(8) . . ?
C52 C53 C44 126.44(12) . . ?
C52 C53 C48 118.66(13) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
N3 C55 C54 121.07(12) . . ?
N3 C55 C56 123.82(12) . . ?
C56 C55 C54 115.10(11) . . ?
C55 C56 H56 115.6 . . ?
C55 C56 C57 128.79(12) . . ?
C57 C56 H56 115.6 . . ?
N4 C57 C56 123.02(12) . . ?
N4 C57 C58 121.87(12) . . ?
C56 C57 C58 115.08(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N3 119.90(12) . . ?
C64 C59 N3 118.43(12) . . ?
C64 C59 C60 121.36(12) . . ?
C59 C60 C65 120.82(12) . . ?
C61 C60 C59 117.92(13) . . ?
C61 C60 C65 121.25(13) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.20(14) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.38(13) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.41(14) . . ?
C64 C63 H63 119.3 . . ?
C59 C64 C70 120.71(12) . . ?
C63 C64 C59 117.72(13) . . ?
C63 C64 C70 121.56(13) . . ?
C60 C65 H65 106.3 . . ?
C60 C65 C66 114.31(12) . . ?
C60 C65 C68 111.91(12) . . ?
C66 C65 H65 106.3 . . ?
C66 C65 C68 111.22(12) . . ?
C68 C65 H65 106.3 . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 C65 113.64(13) . . ?
C67 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 108.5 . . ?
C65 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 C65 114.93(13) . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70 106.2 . . ?
C64 C70 C71 112.93(11) . . ?
C64 C70 C73 113.19(12) . . ?
C71 C70 H70 106.2 . . ?
C73 C70 H70 106.2 . . ?
C73 C70 C71 111.41(12) . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 C70 114.41(12) . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 108.9 . . ?
C70 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 C70 113.39(12) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N4 117.90(12) . . ?
C76 C75 C80 121.01(12) . . ?
C80 C75 N4 120.48(12) . . ?
C75 C76 C81 121.01(12) . . ?
C77 C76 C75 118.31(12) . . ?
C77 C76 C81 120.68(12) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.13(13) . . ?
C78 C77 H77 119.4 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.15(13) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.2 . . ?
C78 C79 C80 121.66(13) . . ?
C80 C79 H79 119.2 . . ?
C75 C80 C86 123.18(12) . . ?
C79 C80 C75 117.68(12) . . ?
C79 C80 C86 119.13(12) . . ?
C76 C81 H81 106.3 . . ?
C76 C81 C84 113.56(11) . . ?
C82 C81 C76 112.56(11) . . ?
C82 C81 H81 106.3 . . ?
C82 C81 C84 111.29(11) . . ?
C84 C81 H81 106.3 . . ?
C81 C82 H82A 108.7 . . ?
C81 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 C81 114.27(12) . . ?
C83 C82 H82A 108.7 . . ?
C83 C82 H82B 108.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 108.8 . . ?
C81 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C85 C84 C81 113.85(12) . . ?
C85 C84 H84A 108.8 . . ?
C85 C84 H84B 108.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C80 C86 H86 107.3 . . ?
C80 C86 C87 113.56(11) . . ?
C80 C86 C89 112.38(11) . . ?
C87 C86 H86 107.3 . . ?
C87 C86 C89 108.57(11) . . ?
C89 C86 H86 107.3 . . ?
C86 C87 H87A 108.5 . . ?
C86 C87 H87B 108.5 . . ?
H87A C87 H87B 107.5 . . ?
C88 C87 C86 115.09(11) . . ?
C88 C87 H87A 108.5 . . ?
C88 C87 H87B 108.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 108.4 . . ?
C86 C89 H89B 108.4 . . ?
H89A C89 H89B 107.5 . . ?
C90 C89 C86 115.55(12) . . ?
C90 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C33 C39 H39 106.3 . . ?
C33 C39 C40 115.20(17) . . ?
C33 C39 C42 114.15(15) . . ?
C40 C39 H39 106.3 . . ?
C42 C39 H39 106.3 . . ?
C42 C39 C40 107.91(16) . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 115.78(16) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 108.9 . . ?
C39 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C39 113.36(16) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C39A H39A 113.2 . . ?
C33 C39A C40A 103.0(15) . . ?
C40A C39A H39A 113.2 . . ?
C42A C39A C33 95.1(15) . . ?
C42A C39A H39A 113.2 . . ?
C42A C39A C40A 117(2) . . ?
C39A C40A H40C 111.8 . . ?
C39A C40A H40D 111.8 . . ?
C39A C40A C41A 99.7(16) . . ?
H40C C40A H40D 109.5 . . ?
C41A C40A H40C 111.8 . . ?
C41A C40A H40D 111.8 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42C 108.7 . . ?
C39A C42A H42D 108.7 . . ?
C39A C42A C43A 114.0(18) . . ?
H42C C42A H42D 107.6 . . ?
C43A C42A H42C 108.7 . . ?
C43A C42A H42D 108.7 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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 N3 C55 C54 -169.73(9) . . . . ?
Ca1 N3 C55 C56 9.2(2) . . . . ?
Ca1 N3 C59 C60 -106.07(11) . . . . ?
Ca1 N3 C59 C64 67.62(13) . . . . ?
Ca1 N4 C57 C56 0.9(2) . . . . ?
Ca1 N4 C57 C58 -176.74(9) . . . . ?
Ca1 N4 C75 C76 67.64(11) . . . . ?
Ca1 N4 C75 C80 -103.51(11) . . . . ?
Ca1 C44 C45 Mg1 -129.89(4) . . . . ?
Ca1 C44 C45 C46 -78.30(11) . . . . ?
Ca1 C44 C53 C48 80.13(10) . . . . ?
Ca1 C44 C53 C52 -99.22(13) . . . . ?
Ca1 C45 C46 Mg1 -127.75(4) . . . . ?
Ca1 C45 C46 C47 -83.89(11) . . . . ?
Ca1 C46 C47 Mg1 -122.58(4) . . . . ?
Ca1 C46 C47 C48 -27.90(11) . . . . ?
Ca1 C48 C49 C50 -77.73(14) . . . . ?
Ca1 C48 C53 C44 -86.34(10) . . . . ?
Ca1 C48 C53 C52 93.07(11) . . . . ?
Ca1 C52 C53 C44 95.97(13) . . . . ?
Ca1 C52 C53 C48 -83.36(11) . . . . ?
Mg1 N1 C1 C2 1.12(17) . . . . ?
Mg1 N1 C1 C4 -176.51(9) . . . . ?
Mg1 N1 C12 C13 94.02(11) . . . . ?
Mg1 N1 C12 C17 -81.04(12) . . . . ?
Mg1 N2 C3 C2 2.14(18) . . . . ?
Mg1 N2 C3 C8 -178.41(10) . . . . ?
Mg1 N2 C28 C29 -77.17(13) . . . . ?
Mg1 N2 C28 C33 95.55(12) . . . . ?
Mg1 C44 C45 Ca1 129.89(4) . . . . ?
Mg1 C44 C45 C46 51.59(12) . . . . ?
Mg1 C44 C53 Ca1 -125.75(5) . . . . ?
Mg1 C44 C53 C48 -45.62(11) . . . . ?
Mg1 C44 C53 C52 135.02(12) . . . . ?
Mg1 C45 C46 Ca1 127.75(4) . . . . ?
Mg1 C45 C46 C47 43.85(10) . . . . ?
Mg1 C46 C47 C48 94.68(11) . . . . ?
Mg1 C47 C48 Ca1 118.57(5) . . . . ?
Mg1 C47 C48 C49 -127.52(12) . . . . ?
Mg1 C47 C48 C53 49.92(11) . . . . ?
N1 C1 C2 C3 -5.1(2) . . . . ?
N1 C1 C4 C5 112.20(14) . . . . ?
N1 C1 C4 C6 -8.80(19) . . . . ?
N1 C1 C4 C7 -130.17(13) . . . . ?
N1 C12 C13 C14 -177.80(11) . . . . ?
N1 C12 C13 C18 3.92(18) . . . . ?
N1 C12 C17 C16 178.75(11) . . . . ?
N1 C12 C17 C23 -0.35(18) . . . . ?
N2 C3 C8 C9 -2.4(2) . . . . ?
N2 C3 C8 C10 -123.39(14) . . . . ?
N2 C3 C8 C11 119.28(14) . . . . ?
N2 C28 C29 C30 177.02(12) . . . . ?
N2 C28 C29 C34 -1.71(19) . . . . ?
N2 C28 C33 C32 -175.46(12) . . . . ?
N2 C28 C33 C39 6.0(2) . . . . ?
N2 C28 C33 C39A 17.8(11) . . . . ?
N3 C55 C56 C57 2.4(2) . . . . ?
N3 C59 C60 C61 172.91(12) . . . . ?
N3 C59 C60 C65 -5.98(19) . . . . ?
N3 C59 C64 C63 -172.44(12) . . . . ?
N3 C59 C64 C70 8.48(19) . . . . ?
N4 C75 C76 C77 -169.92(11) . . . . ?
N4 C75 C76 C81 9.27(17) . . . . ?
N4 C75 C80 C79 168.09(11) . . . . ?
N4 C75 C80 C86 -12.81(18) . . . . ?
C1 N1 C12 C13 -83.47(16) . . . . ?
C1 N1 C12 C17 101.46(14) . . . . ?
C1 C2 C3 N2 3.3(2) . . . . ?
C1 C2 C3 C8 -176.29(14) . . . . ?
C2 C1 C4 C5 -65.65(13) . . . . ?
C2 C1 C4 C6 173.36(12) . . . . ?
C2 C1 C4 C7 51.99(14) . . . . ?
C2 C3 C8 C9 177.11(12) . . . . ?
C2 C3 C8 C10 56.12(15) . . . . ?
C2 C3 C8 C11 -61.21(14) . . . . ?
C3 N2 C28 C29 103.78(15) . . . . ?
C3 N2 C28 C33 -83.51(17) . . . . ?
C4 C1 C2 C3 172.86(14) . . . . ?
C12 N1 C1 C2 178.26(12) . . . . ?
C12 N1 C1 C4 0.63(19) . . . . ?
C12 C13 C14 C15 0.39(19) . . . . ?
C12 C13 C18 C19 133.71(13) . . . . ?
C12 C13 C18 C21 -99.10(14) . . . . ?
C12 C17 C23 C24 159.50(12) . . . . ?
C12 C17 C23 C26 -73.65(15) . . . . ?
C13 C12 C17 C16 3.73(18) . . . . ?
C13 C12 C17 C23 -175.37(11) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C13 C18 C19 C20 -174.19(12) . . . . ?
C13 C18 C21 C22 -75.34(14) . . . . ?
C14 C13 C18 C19 -44.55(16) . . . . ?
C14 C13 C18 C21 82.64(14) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C12 -2.22(19) . . . . ?
C15 C16 C17 C23 176.90(12) . . . . ?
C16 C17 C23 C24 -19.59(17) . . . . ?
C16 C17 C23 C26 107.27(14) . . . . ?
C17 C12 C13 C14 -2.85(18) . . . . ?
C17 C12 C13 C18 178.87(11) . . . . ?
C17 C23 C24 C25 -165.16(12) . . . . ?
C17 C23 C26 C27 -69.95(15) . . . . ?
C18 C13 C14 C15 178.73(12) . . . . ?
C19 C18 C21 C22 52.25(15) . . . . ?
C21 C18 C19 C20 58.34(15) . . . . ?
C24 C23 C26 C27 58.13(15) . . . . ?
C26 C23 C24 C25 66.81(15) . . . . ?
C28 N2 C3 C2 -178.95(13) . . . . ?
C28 N2 C3 C8 0.5(2) . . . . ?
C28 C29 C30 C31 -2.4(2) . . . . ?
C28 C29 C34 C35 155.69(13) . . . . ?
C28 C29 C34 C37 -77.26(16) . . . . ?
C28 C33 C39 C40 159.90(15) . . . . ?
C28 C33 C39 C42 -74.4(2) . . . . ?
C28 C33 C39A C40A 143.5(14) . . . . ?
C28 C33 C39A C42A -97.0(18) . . . . ?
C29 C28 C33 C32 -3.0(2) . . . . ?
C29 C28 C33 C39 178.45(14) . . . . ?
C29 C28 C33 C39A -169.7(11) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C29 C34 C35 C36 -169.97(13) . . . . ?
C29 C34 C37 C38 133.20(14) . . . . ?
C30 C29 C34 C35 -23.00(18) . . . . ?
C30 C29 C34 C37 104.06(15) . . . . ?
C30 C31 C32 C33 2.5(2) . . . . ?
C31 C32 C33 C28 -0.5(2) . . . . ?
C31 C32 C33 C39 178.00(15) . . . . ?
C31 C32 C33 C39A 167.6(11) . . . . ?
C32 C33 C39 C40 -18.6(2) . . . . ?
C32 C33 C39 C42 107.09(19) . . . . ?
C32 C33 C39A C40A -24(2) . . . . ?
C32 C33 C39A C42A 96.0(14) . . . . ?
C33 C28 C29 C30 4.4(2) . . . . ?
C33 C28 C29 C34 -174.29(12) . . . . ?
C33 C39 C40 C41 -65.9(2) . . . . ?
C33 C39 C42 C43 155.80(18) . . . . ?
C33 C39A C40A C41A -173.3(17) . . . . ?
C33 C39A C42A C43A 158.5(18) . . . . ?
C34 C29 C30 C31 176.31(13) . . . . ?
C35 C34 C37 C38 -99.18(16) . . . . ?
C37 C34 C35 C36 61.82(18) . . . . ?
C44 C45 C46 Ca1 83.30(11) . . . . ?
C44 C45 C46 Mg1 -44.45(10) . . . . ?
C44 C45 C46 C47 -0.59(18) . . . . ?
C45 C44 C53 Ca1 -35.93(11) . . . . ?
C45 C44 C53 C48 44.20(15) . . . . ?
C45 C44 C53 C52 -135.15(13) . . . . ?
C45 C46 C47 Mg1 -51.80(12) . . . . ?
C45 C46 C47 C48 42.87(17) . . . . ?
C46 C47 C48 Ca1 28.07(11) . . . . ?
C46 C47 C48 C49 141.98(13) . . . . ?
C46 C47 C48 C53 -40.58(16) . . . . ?
C47 C48 C49 C50 174.78(12) . . . . ?
C47 C48 C53 Ca1 83.86(10) . . . . ?
C47 C48 C53 C44 -2.48(16) . . . . ?
C47 C48 C53 C52 176.93(11) . . . . ?
C48 C49 C50 C51 6.5(2) . . . . ?
C49 C48 C53 Ca1 -98.50(11) . . . . ?
C49 C48 C53 C44 175.16(12) . . . . ?
C49 C48 C53 C52 -5.43(18) . . . . ?
C49 C50 C51 C52 -2.2(2) . . . . ?
C50 C51 C52 Ca1 56.01(14) . . . . ?
C50 C51 C52 C53 -6.0(2) . . . . ?
C51 C52 C53 Ca1 93.15(12) . . . . ?
C51 C52 C53 C44 -170.88(13) . . . . ?
C51 C52 C53 C48 9.79(19) . . . . ?
C53 C44 C45 Ca1 35.09(10) . . . . ?
C53 C44 C45 Mg1 -94.80(10) . . . . ?
C53 C44 C45 C46 -43.20(16) . . . . ?
C53 C48 C49 C50 -2.58(19) . . . . ?
C54 C55 C56 C57 -178.57(13) . . . . ?
C55 N3 C59 C60 75.24(16) . . . . ?
C55 N3 C59 C64 -111.07(14) . . . . ?
C55 C56 C57 N4 -7.5(2) . . . . ?
C55 C56 C57 C58 170.29(13) . . . . ?
C57 N4 C75 C76 -115.66(14) . . . . ?
C57 N4 C75 C80 73.19(16) . . . . ?
C59 N3 C55 C54 8.55(19) . . . . ?
C59 N3 C55 C56 -172.52(12) . . . . ?
C59 C60 C61 C62 -0.4(2) . . . . ?
C59 C60 C65 C66 -149.26(13) . . . . ?
C59 C60 C65 C68 83.17(16) . . . . ?
C59 C64 C70 C71 65.21(16) . . . . ?
C59 C64 C70 C73 -167.02(12) . . . . ?
C60 C59 C64 C63 1.16(19) . . . . ?
C60 C59 C64 C70 -177.92(12) . . . . ?
C60 C61 C62 C63 0.8(2) . . . . ?
C60 C65 C66 C67 64.05(17) . . . . ?
C60 C65 C68 C69 65.74(17) . . . . ?
C61 C60 C65 C66 31.89(19) . . . . ?
C61 C60 C65 C68 -95.68(16) . . . . ?
C61 C62 C63 C64 -0.2(2) . . . . ?
C62 C63 C64 C59 -0.8(2) . . . . ?
C62 C63 C64 C70 178.30(13) . . . . ?
C63 C64 C70 C71 -113.84(14) . . . . ?
C63 C64 C70 C73 13.93(18) . . . . ?
C64 C59 C60 C61 -0.6(2) . . . . ?
C64 C59 C60 C65 -179.48(12) . . . . ?
C64 C70 C71 C72 63.35(16) . . . . ?
C64 C70 C73 C74 177.69(12) . . . . ?
C65 C60 C61 C62 178.49(13) . . . . ?
C66 C65 C68 C69 -63.46(17) . . . . ?
C68 C65 C66 C67 -168.03(13) . . . . ?
C71 C70 C73 C74 -53.76(16) . . . . ?
C73 C70 C71 C72 -65.34(16) . . . . ?
C75 N4 C57 C56 -174.68(12) . . . . ?
C75 N4 C57 C58 7.72(19) . . . . ?
C75 C76 C77 C78 1.01(19) . . . . ?
C75 C76 C81 C82 -171.03(11) . . . . ?
C75 C76 C81 C84 61.38(16) . . . . ?
C75 C80 C86 C87 94.75(15) . . . . ?
C75 C80 C86 C89 -141.52(13) . . . . ?
C76 C75 C80 C79 -2.78(18) . . . . ?
C76 C75 C80 C86 176.32(12) . . . . ?
C76 C77 C78 C79 -1.5(2) . . . . ?
C76 C81 C82 C83 177.21(11) . . . . ?
C76 C81 C84 C85 67.97(16) . . . . ?
C77 C76 C81 C82 8.13(17) . . . . ?
C77 C76 C81 C84 -119.45(13) . . . . ?
C77 C78 C79 C80 -0.2(2) . . . . ?
C78 C79 C80 C75 2.29(19) . . . . ?
C78 C79 C80 C86 -176.85(12) . . . . ?
C79 C80 C86 C87 -86.16(15) . . . . ?
C79 C80 C86 C89 37.58(17) . . . . ?
C80 C75 C76 C77 1.18(18) . . . . ?
C80 C75 C76 C81 -179.63(11) . . . . ?
C80 C86 C87 C88 -69.45(16) . . . . ?
C80 C86 C89 C90 56.42(17) . . . . ?
C81 C76 C77 C78 -178.18(12) . . . . ?
C82 C81 C84 C85 -60.28(16) . . . . ?
C84 C81 C82 C83 -54.01(15) . . . . ?
C87 C86 C89 C90 -177.11(12) . . . . ?
C89 C86 C87 C88 164.77(12) . . . . ?
C40 C39 C42 C43 -74.8(2) . . . . ?
C42 C39 C40 C41 165.25(17) . . . . ?
C40A C39A C42A C43A -94(2) . . . . ?
C42A C39A C40A C41A 84(2) . . . . ?

_olex2_date_sample_data_collection 2020-11-17
_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 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_hasj210304a
_database_code_depnum_ccdc_archive 'CCDC 2240708'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H122 Ca2 N4'
_chemical_formula_sum            'C84 H122 Ca2 N4'
_chemical_formula_weight         1268.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C84H122Ca2N4
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.7787(3)
_cell_length_b                   16.8207(2)
_cell_length_c                   14.94992(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.0659(10)
_cell_angle_gamma                90
_cell_volume                     7488.40(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.6650
_cell_measurement_theta_min      2.9310
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.293
_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 black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.1535
-1 -1 1 0.1032
2 1 -2 0.0875
1 -2 0 0.1599
12 9 0 0.1510
2 0 -1 0.1114
-2 1 -2 0.1542
1 0 1 0.1273
-1 -2 -2 0.2043
-1 6 8 0.1529
-12 3 -7 0.1657
-8 -7 -7 0.2022
18 -5 0 0.1458
-19 -2 -1 0.1634
-17 5 0 0.1777
-18 4 1 0.1630
-19 0 1 0.1531
-18 1 3 0.1419
9 5 7 0.1518
-10 7 -5 0.1774
-15 1 -6 0.1683
-2 -1 -1 0.1929
14 2 6 0.1517
1 -3 9 0.1319
3 -10 -3 0.1822

_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.225
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
-0.9970 0.9990 1.0020 0.0547 -0.0860 0.1063
-0.9946 -1.0006 1.0004 0.0636 -0.1091 -0.0753
1.9903 1.0013 -2.0016 -0.1227 0.2067 0.0597
1.0020 -2.0001 -0.0024 0.0367 0.0204 -0.1857
11.7605 8.6478 0.0339 0.2913 0.6097 0.7372
1.9954 0.0003 -1.0020 -0.0314 0.1410 -0.0197
-2.0081 1.0034 -1.9985 -0.2338 0.0328 0.0764
1.0035 -0.0018 0.9997 0.1147 -0.0107 0.0072
-1.0049 -1.9964 -2.0018 -0.1926 0.0417 -0.2001
-0.7457 6.0475 8.0655 0.6517 -0.3996 0.6447
-11.6902 2.6324 -7.3673 -0.9763 -0.0776 0.2022
-7.6538 -6.8144 -6.5117 -0.7472 -0.0585 -0.6620
17.5469 -4.5743 0.2640 0.5318 0.6948 -0.4842
-18.7608 -2.3025 -1.0416 -0.6021 -0.7853 -0.1440
-17.1994 4.9822 -0.2062 -0.5189 -0.6781 0.5205
-17.6367 4.1489 1.4934 -0.3799 -0.7990 0.4661
-19.1716 -0.3216 1.1875 -0.4291 -0.9011 0.0631
-18.2156 0.5280 3.2230 -0.2297 -0.9601 0.1597
9.2695 5.0250 7.2307 0.8626 0.0689 0.5012
-10.1531 6.9453 -5.4984 -0.7908 -0.0621 0.6089
-14.6335 1.3113 -6.2250 -0.9531 -0.2828 0.1075
-2.0019 -0.9974 -0.9997 -0.1379 -0.0443 -0.0938
13.7852 2.3807 6.4458 0.9320 0.2769 0.2336
0.5657 -2.6065 9.4326 0.8457 -0.5174 -0.1305
2.6928 -10.2684 -2.9862 -0.1379 0.1596 -0.9775

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.705
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5806
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  27.00   0.50    0.50    --  -41.48  38.00  60.00  186
  2  ω    -85.00 -55.00   0.50    0.50    --  -41.48 125.00 -30.00   60
  3  ω   -102.00 -18.00   0.50    0.50    --  -41.48 -38.00-120.00  168
  4  ω    148.00 177.00   0.50    1.40    --  104.33  77.00   0.00   58
  5  ω     48.00 105.00   0.50    1.40    --  104.33-125.00-120.00  114
  6  ω     86.00 172.00   0.50    1.40    --  104.33  30.00  30.00  172
  7  ω     28.00 127.00   0.50    1.40    --  104.33 -30.00-150.00  198
  8  ω     81.00 108.00   0.50    1.40    --  104.33-125.00 150.00   54
  9  ω     32.00 122.00   0.50    1.40    --  104.33 -61.00  60.00  180
;
_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      0.0278284000
_diffrn_orient_matrix_UB_12      -0.0045025000
_diffrn_orient_matrix_UB_13      0.0867461000
_diffrn_orient_matrix_UB_21      0.0434452000
_diffrn_orient_matrix_UB_22      0.0116302000
_diffrn_orient_matrix_UB_23      -0.0542449000
_diffrn_orient_matrix_UB_31      -0.0041013000
_diffrn_orient_matrix_UB_32      0.0907790000
_diffrn_orient_matrix_UB_33      0.0114911000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6693
_reflns_number_total             7238
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+5.2666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.66038(2) 0.27239(2) 0.43456(2) 0.01744(8) Uani 1 1 d . . . . .
N1 N 0.59907(3) 0.35817(6) 0.42688(7) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.61883(3) 0.21116(6) 0.31860(7) 0.0141(2) Uani 1 1 d . . . . .
C1 C 0.53483(4) 0.43395(8) 0.36851(8) 0.0199(3) Uani 1 1 d . . . . .
H1A H 0.514864 0.426197 0.419837 0.030 Uiso 1 1 calc R U . . .
H1B H 0.517006 0.435596 0.313405 0.030 Uiso 1 1 calc R U . . .
H1C H 0.551178 0.484144 0.375468 0.030 Uiso 1 1 calc R U . . .
C2 C 0.56810(4) 0.36560(7) 0.36361(8) 0.0146(2) Uani 1 1 d . . . . .
C3 C 0.56300(4) 0.31339(7) 0.29086(8) 0.0159(2) Uani 1 1 d . . . . .
H3 H 0.5396(5) 0.3275(9) 0.2489(10) 0.017(4) Uiso 1 1 d . . . . .
C4 C 0.58483(4) 0.24087(7) 0.27190(8) 0.0149(2) Uani 1 1 d . . . . .
C5 C 0.56671(4) 0.19645(8) 0.19097(8) 0.0199(3) Uani 1 1 d . . . . .
H5A H 0.588486 0.199608 0.141997 0.030 Uiso 1 1 calc R U . . .
H5B H 0.538280 0.220501 0.171975 0.030 Uiso 1 1 calc R U . . .
H5C H 0.561683 0.140612 0.206762 0.030 Uiso 1 1 calc R U . . .
C6 C 0.59538(4) 0.40829(7) 0.50409(8) 0.0151(2) Uani 1 1 d . . . . .
C7 C 0.62164(4) 0.47781(7) 0.51097(8) 0.0175(2) Uani 1 1 d . . . . .
C8 C 0.61860(4) 0.52232(8) 0.58991(9) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.635954 0.569416 0.595875 0.026 Uiso 1 1 calc R U . . .
C9 C 0.59095(5) 0.49923(8) 0.65923(9) 0.0240(3) Uani 1 1 d . . . . .
H9 H 0.589939 0.529691 0.712708 0.029 Uiso 1 1 calc R U . . .
C10 C 0.56453(4) 0.43136(8) 0.65086(9) 0.0209(3) Uani 1 1 d . . . . .
H10 H 0.545354 0.416205 0.698652 0.025 Uiso 1 1 calc R U . . .
C11 C 0.56579(4) 0.38529(7) 0.57336(8) 0.0167(2) Uani 1 1 d . . . . .
C12 C 0.65048(4) 0.50614(8) 0.43302(9) 0.0189(3) Uani 1 1 d . . . . .
H12 H 0.641032 0.474225 0.379793 0.023 Uiso 1 1 calc R U . . .
C13 C 0.64071(5) 0.59352(8) 0.41002(10) 0.0266(3) Uani 1 1 d . . . . .
H13A H 0.607912 0.600117 0.401995 0.032 Uiso 1 1 calc R U . . .
H13B H 0.649944 0.627129 0.461192 0.032 Uiso 1 1 calc R U . . .
C14 C 0.66440(5) 0.62320(9) 0.32605(11) 0.0324(3) Uani 1 1 d . . . . .
H14A H 0.656762 0.588627 0.275510 0.049 Uiso 1 1 calc R U . . .
H14B H 0.696953 0.622387 0.335661 0.049 Uiso 1 1 calc R U . . .
H14C H 0.654702 0.677660 0.313016 0.049 Uiso 1 1 calc R U . . .
C15 C 0.70096(4) 0.48944(8) 0.44687(9) 0.0200(3) Uani 1 1 d . . . . .
H15A H 0.704756 0.431963 0.458953 0.024 Uiso 1 1 calc R U . . .
H15B H 0.716790 0.501319 0.390231 0.024 Uiso 1 1 calc R U . . .
C16 C 0.72381(5) 0.53566(8) 0.52182(10) 0.0265(3) Uani 1 1 d . . . . .
H16A H 0.718341 0.592647 0.513641 0.040 Uiso 1 1 calc R U . . .
H16B H 0.756199 0.525384 0.520437 0.040 Uiso 1 1 calc R U . . .
H16C H 0.711600 0.518667 0.579580 0.040 Uiso 1 1 calc R U . . .
C17 C 0.53538(4) 0.31307(7) 0.56082(8) 0.0174(2) Uani 1 1 d . . . . .
H17 H 0.530497 0.307832 0.494895 0.021 Uiso 1 1 calc R U . . .
C18 C 0.55843(4) 0.23537(8) 0.59091(9) 0.0202(3) Uani 1 1 d . . . . .
H18A H 0.539864 0.189986 0.570619 0.024 Uiso 1 1 calc R U . . .
H18B H 0.587811 0.231395 0.560296 0.024 Uiso 1 1 calc R U . . .
C19 C 0.56622(5) 0.22710(9) 0.69135(9) 0.0258(3) Uani 1 1 d . . . . .
H19A H 0.585131 0.180528 0.702929 0.039 Uiso 1 1 calc R U . . .
H19B H 0.537304 0.220538 0.721702 0.039 Uiso 1 1 calc R U . . .
H19C H 0.581229 0.274909 0.713959 0.039 Uiso 1 1 calc R U . . .
C20 C 0.48870(4) 0.32433(8) 0.60208(9) 0.0202(3) Uani 1 1 d . . . . .
H20A H 0.491462 0.324400 0.668080 0.024 Uiso 1 1 calc R U . . .
H20B H 0.476637 0.376685 0.583653 0.024 Uiso 1 1 calc R U . . .
C21 C 0.45576(5) 0.25954(9) 0.57415(10) 0.0274(3) Uani 1 1 d . . . . .
H21A H 0.453118 0.258782 0.508806 0.041 Uiso 1 1 calc R U . . .
H21B H 0.426284 0.270341 0.600575 0.041 Uiso 1 1 calc R U . . .
H21C H 0.466704 0.207837 0.595098 0.041 Uiso 1 1 calc R U . . .
C22 C 0.63893(4) 0.13837(7) 0.28871(8) 0.0151(2) Uani 1 1 d . . . . .
C23 C 0.67089(4) 0.14128(7) 0.21861(8) 0.0168(2) Uani 1 1 d . . . . .
C24 C 0.69167(4) 0.07111(8) 0.19205(9) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.712692 0.072175 0.144326 0.025 Uiso 1 1 calc R U . . .
C25 C 0.68216(5) -0.00047(8) 0.23422(9) 0.0235(3) Uani 1 1 d . . . . .
H25 H 0.696056 -0.048179 0.214493 0.028 Uiso 1 1 calc R U . . .
C26 C 0.65229(5) -0.00198(8) 0.30527(9) 0.0218(3) Uani 1 1 d . . . . .
H26 H 0.646540 -0.050928 0.334808 0.026 Uiso 1 1 calc R U . . .
C27 C 0.63043(4) 0.06677(7) 0.33445(8) 0.0174(2) Uani 1 1 d . . . . .
C28 C 0.68533(4) 0.22203(7) 0.18259(8) 0.0175(2) Uani 1 1 d . . . . .
H28 H 0.657978 0.256437 0.179866 0.021 Uiso 1 1 calc R U . . .
C29 C 0.71804(4) 0.25996(8) 0.25094(9) 0.0218(3) Uani 1 1 d . . . . .
H29A H 0.713835 0.233720 0.309607 0.026 Uiso 1 1 calc R U . . .
H29B H 0.749227 0.249469 0.231319 0.026 Uiso 1 1 calc R U . . .
C30 C 0.71205(6) 0.34914(9) 0.26288(11) 0.0348(4) Uani 1 1 d . . . . .
H30A H 0.719416 0.376328 0.206802 0.052 Uiso 1 1 calc R U . . .
H30B H 0.732058 0.368015 0.310452 0.052 Uiso 1 1 calc R U . . .
H30C H 0.680833 0.360544 0.279081 0.052 Uiso 1 1 calc R U . . .
C31 C 0.70636(5) 0.22132(8) 0.08884(9) 0.0215(3) Uani 1 1 d . . . . .
H31A H 0.717557 0.275346 0.074995 0.026 Uiso 1 1 calc R U . . .
H31B H 0.732500 0.184956 0.089187 0.026 Uiso 1 1 calc R U . . .
C32 C 0.67424(5) 0.19556(9) 0.01510(9) 0.0282(3) Uani 1 1 d . . . . .
H32A H 0.689602 0.198151 -0.042764 0.042 Uiso 1 1 calc R U . . .
H32B H 0.648138 0.231033 0.014312 0.042 Uiso 1 1 calc R U . . .
H32C H 0.664305 0.140920 0.026267 0.042 Uiso 1 1 calc R U . . .
C33 C 0.59914(4) 0.06564(7) 0.41529(8) 0.0182(2) Uani 1 1 d . . . . .
H33 H 0.602225 0.118661 0.444921 0.022 Uiso 1 1 calc R U . . .
C34 C 0.54941(5) 0.05740(10) 0.38847(10) 0.0303(3) Uani 1 1 d . . . . .
H34A H 0.530561 0.065705 0.442172 0.036 Uiso 1 1 calc R U . . .
H34B H 0.541918 0.099769 0.344981 0.036 Uiso 1 1 calc R U . . .
C35 C 0.53771(6) -0.02267(15) 0.34750(15) 0.0598(6) Uani 1 1 d . . . . .
H35A H 0.557233 -0.032715 0.296003 0.090 Uiso 1 1 calc R U . . .
H35B H 0.506290 -0.022318 0.327909 0.090 Uiso 1 1 calc R U . . .
H35C H 0.542051 -0.064620 0.392175 0.090 Uiso 1 1 calc R U . . .
C36 C 0.61331(5) 0.00331(8) 0.48491(9) 0.0224(3) Uani 1 1 d . . . . .
H36A H 0.609831 -0.050297 0.458447 0.027 Uiso 1 1 calc R U . . .
H36B H 0.645506 0.010888 0.499085 0.027 Uiso 1 1 calc R U . . .
C37 C 0.58635(5) 0.00707(9) 0.57174(9) 0.0266(3) Uani 1 1 d . . . . .
H37A H 0.555471 -0.010359 0.560318 0.040 Uiso 1 1 calc R U . . .
H37B H 0.586106 0.061826 0.594136 0.040 Uiso 1 1 calc R U . . .
H37C H 0.600193 -0.027832 0.616428 0.040 Uiso 1 1 calc R U . . .
C38 C 0.71378(4) 0.15883(8) 0.49461(9) 0.0201(3) Uani 1 1 d . . . . .
C39 C 0.75050(4) 0.21094(7) 0.47904(8) 0.0160(2) Uani 1 1 d . . . . .
C40 C 0.78821(4) 0.19169(8) 0.42432(8) 0.0184(3) Uani 1 1 d . . . . .
H40 H 0.7886(5) 0.1394(10) 0.3954(11) 0.022(4) Uiso 1 1 d . . . . .
H38 H 0.7128(6) 0.1089(10) 0.4657(11) 0.026 Uiso 1 1 d . U . . .
C41 C 0.81812(4) 0.25266(9) 0.39412(9) 0.0219(3) Uani 1 1 d . . . . .
H41 H 0.8389(6) 0.2407(10) 0.3425(12) 0.028(4) Uiso 1 1 d . . . . .
C42 C 0.81744(4) 0.32612(8) 0.43396(9) 0.0220(3) Uani 1 1 d . . . . .
H42 H 0.8385(6) 0.3665(11) 0.4139(12) 0.032(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.3298(10) . ?
Ca1 N2 2.3647(10) . ?
Ca1 C38 2.6419(13) . ?
Ca1 C39 2.9509(12) . ?
Ca1 C39 2.9635(12) 7_656 ?
Ca1 C40 2.6744(12) 7_656 ?
Ca1 C41 2.6726(13) 7_656 ?
Ca1 C42 2.6537(13) 7_656 ?
N1 C2 1.3264(16) . ?
N1 C6 1.4336(15) . ?
N2 C4 1.3270(16) . ?
N2 C22 1.4346(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5193(16) . ?
C2 C3 1.4059(17) . ?
C3 H3 0.966(16) . ?
C3 C4 1.4111(17) . ?
C4 C5 1.5205(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4105(17) . ?
C6 C11 1.4144(17) . ?
C7 C8 1.4006(18) . ?
C7 C12 1.5248(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3802(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3920(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3944(18) . ?
C11 C17 1.5267(17) . ?
C12 H12 1.0000 . ?
C12 C13 1.5372(18) . ?
C12 C15 1.5430(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5235(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.5433(17) . ?
C17 C20 1.5332(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5255(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5242(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4172(17) . ?
C22 C27 1.4080(17) . ?
C23 C24 1.3907(18) . ?
C23 C28 1.5232(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3884(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.3971(18) . ?
C27 C33 1.5271(17) . ?
C28 H28 1.0000 . ?
C28 C29 1.5485(17) . ?
C28 C31 1.5358(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5215(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.5400(18) . ?
C33 C36 1.5361(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5283(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.4208(18) . ?
C38 H38 0.945(17) . ?
C38 C42 1.4393(19) 7_656 ?
C39 C39 1.456(2) 7_656 ?
C39 C40 1.4273(18) . ?
C40 H40 0.981(17) . ?
C40 C41 1.4319(19) . ?
C41 H41 1.010(18) . ?
C41 C42 1.372(2) . ?
C42 H42 0.973(18) . ?

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
N1 Ca1 N2 79.88(4) . . ?
N1 Ca1 C38 159.37(4) . . ?
N1 Ca1 C39 131.62(4) . 7_656 ?
N1 Ca1 C39 160.13(4) . . ?
N1 Ca1 C40 110.29(4) . 7_656 ?
N1 Ca1 C41 109.37(4) . 7_656 ?
N1 Ca1 C42 128.13(4) . 7_656 ?
N2 Ca1 C38 104.38(4) . . ?
N2 Ca1 C39 145.92(4) . 7_656 ?
N2 Ca1 C39 119.18(3) . . ?
N2 Ca1 C40 167.23(4) . 7_656 ?
N2 Ca1 C41 139.32(4) . 7_656 ?
N2 Ca1 C42 113.61(4) . 7_656 ?
C38 Ca1 C39 51.83(4) . 7_656 ?
C38 Ca1 C39 28.76(4) . . ?
C38 Ca1 C40 63.36(4) . 7_656 ?
C38 Ca1 C41 54.34(4) . 7_656 ?
C38 Ca1 C42 31.54(4) . 7_656 ?
C39 Ca1 C39 28.51(5) . 7_656 ?
C40 Ca1 C39 28.75(4) 7_656 7_656 ?
C40 Ca1 C39 51.81(4) 7_656 . ?
C41 Ca1 C39 60.80(4) 7_656 . ?
C41 Ca1 C39 51.97(4) 7_656 7_656 ?
C41 Ca1 C40 31.07(4) 7_656 7_656 ?
C42 Ca1 C39 52.34(4) 7_656 . ?
C42 Ca1 C39 60.94(4) 7_656 7_656 ?
C42 Ca1 C40 54.20(4) 7_656 7_656 ?
C42 Ca1 C41 29.85(4) 7_656 7_656 ?
C2 N1 Ca1 129.63(8) . . ?
C2 N1 C6 117.70(10) . . ?
C6 N1 Ca1 112.67(7) . . ?
C4 N2 Ca1 128.32(8) . . ?
C4 N2 C22 118.42(10) . . ?
C22 N2 Ca1 112.46(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.32(11) . . ?
N1 C2 C3 124.55(11) . . ?
C3 C2 C1 116.12(10) . . ?
C2 C3 H3 115.2(9) . . ?
C2 C3 C4 130.25(11) . . ?
C4 C3 H3 114.4(9) . . ?
N2 C4 C3 124.83(11) . . ?
N2 C4 C5 120.24(11) . . ?
C3 C4 C5 114.93(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.22(11) . . ?
C7 C6 C11 121.27(11) . . ?
C11 C6 N1 118.50(11) . . ?
C6 C7 C12 121.07(11) . . ?
C8 C7 C6 117.93(11) . . ?
C8 C7 C12 120.92(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.43(12) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.05(12) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.98(12) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C17 119.85(11) . . ?
C10 C11 C6 118.28(11) . . ?
C10 C11 C17 121.85(11) . . ?
C7 C12 H12 106.4 . . ?
C7 C12 C13 111.29(11) . . ?
C7 C12 C15 112.96(10) . . ?
C13 C12 H12 106.4 . . ?
C13 C12 C15 112.84(11) . . ?
C15 C12 H12 106.4 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.18(12) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 108.3 . . ?
C12 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C12 116.11(11) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 106.1 . . ?
C11 C17 C18 111.99(10) . . ?
C11 C17 C20 112.98(10) . . ?
C18 C17 H17 106.1 . . ?
C20 C17 H17 106.1 . . ?
C20 C17 C18 113.00(10) . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.54(11) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.1 . . ?
C17 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C17 112.63(11) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.79(11) . . ?
C27 C22 N2 120.23(11) . . ?
C27 C22 C23 120.66(11) . . ?
C22 C23 C28 118.83(11) . . ?
C24 C23 C22 118.76(12) . . ?
C24 C23 C28 122.00(11) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.02(12) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.67(12) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.58(12) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C33 120.35(11) . . ?
C26 C27 C22 118.18(11) . . ?
C26 C27 C33 121.45(11) . . ?
C23 C28 H28 107.5 . . ?
C23 C28 C29 108.17(10) . . ?
C23 C28 C31 115.54(10) . . ?
C29 C28 H28 107.5 . . ?
C31 C28 H28 107.5 . . ?
C31 C28 C29 110.40(10) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.21(12) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.8 . . ?
C28 C31 H31B 108.8 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.00(11) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 106.5 . . ?
C27 C33 C34 112.49(11) . . ?
C27 C33 C36 112.17(10) . . ?
C34 C33 H33 106.5 . . ?
C36 C33 H33 106.5 . . ?
C36 C33 C34 112.23(11) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.87(14) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.8 . . ?
C33 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C33 113.77(11) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Ca1 C38 H38 118.0(10) . . ?
C39 C38 Ca1 87.78(8) . . ?
C39 C38 H38 119.7(10) . . ?
C39 C38 C42 120.73(12) . 7_656 ?
C42 C38 Ca1 74.68(7) 7_656 . ?
C42 C38 H38 118.5(10) 7_656 . ?
Ca1 C39 Ca1 151.49(5) . 7_656 ?
C38 C39 Ca1 132.53(8) . 7_656 ?
C38 C39 Ca1 63.46(7) . . ?
C38 C39 C39 118.04(14) . 7_656 ?
C38 C39 C40 124.06(12) . . ?
C39 C39 Ca1 75.27(9) 7_656 7_656 ?
C39 C39 Ca1 76.23(9) 7_656 . ?
C40 C39 Ca1 64.31(6) . 7_656 ?
C40 C39 Ca1 131.78(8) . . ?
C40 C39 C39 117.89(14) . 7_656 ?
Ca1 C40 H40 123.0(9) 7_656 . ?
C39 C40 Ca1 86.95(7) . 7_656 ?
C39 C40 H40 117.8(9) . . ?
C39 C40 C41 120.56(12) . . ?
C41 C40 Ca1 74.40(7) . 7_656 ?
C41 C40 H40 119.7(9) . . ?
Ca1 C41 H41 123.7(10) 7_656 . ?
C40 C41 Ca1 74.53(7) . 7_656 ?
C40 C41 H41 118.7(10) . . ?
C42 C41 Ca1 74.32(8) . 7_656 ?
C42 C41 C40 119.92(12) . . ?
C42 C41 H41 121.4(10) . . ?
Ca1 C42 H42 120.3(11) 7_656 . ?
C38 C42 Ca1 73.78(7) 7_656 7_656 ?
C38 C42 H42 121.6(10) 7_656 . ?
C41 C42 Ca1 75.84(8) . 7_656 ?
C41 C42 C38 119.37(12) . 7_656 ?
C41 C42 H42 119.0(10) . . ?

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 N1 C2 C1 -171.88(8) . . . . ?
Ca1 N1 C2 C3 8.96(17) . . . . ?
Ca1 N1 C6 C7 81.46(12) . . . . ?
Ca1 N1 C6 C11 -97.04(11) . . . . ?
Ca1 N2 C4 C3 -8.34(18) . . . . ?
Ca1 N2 C4 C5 171.31(8) . . . . ?
Ca1 N2 C22 C23 -89.43(11) . . . . ?
Ca1 N2 C22 C27 84.14(12) . . . . ?
Ca1 C38 C39 Ca1 151.02(8) . . . 7_656 ?
Ca1 C38 C39 C39 55.42(14) . . . 7_656 ?
Ca1 C38 C39 C40 -124.15(11) . . . . ?
Ca1 C39 C40 Ca1 151.38(8) . . . 7_656 ?
Ca1 C39 C40 C41 81.52(15) . . . . ?
Ca1 C39 C40 C41 -69.86(10) 7_656 . . . ?
Ca1 C40 C41 C42 -61.13(11) 7_656 . . . ?
Ca1 C41 C42 C38 -61.80(11) 7_656 . . 7_656 ?
N1 C2 C3 C4 6.4(2) . . . . ?
N1 C6 C7 C8 -176.51(11) . . . . ?
N1 C6 C7 C12 6.76(17) . . . . ?
N1 C6 C11 C10 175.80(11) . . . . ?
N1 C6 C11 C17 -5.97(16) . . . . ?
N2 C22 C23 C24 177.49(11) . . . . ?
N2 C22 C23 C28 4.65(16) . . . . ?
N2 C22 C27 C26 -177.25(11) . . . . ?
N2 C22 C27 C33 1.03(17) . . . . ?
C1 C2 C3 C4 -172.74(12) . . . . ?
C2 N1 C6 C7 -99.40(13) . . . . ?
C2 N1 C6 C11 82.09(14) . . . . ?
C2 C3 C4 N2 -6.6(2) . . . . ?
C2 C3 C4 C5 173.75(12) . . . . ?
C4 N2 C22 C23 81.14(14) . . . . ?
C4 N2 C22 C27 -105.30(13) . . . . ?
C6 N1 C2 C1 9.15(16) . . . . ?
C6 N1 C2 C3 -170.00(11) . . . . ?
C6 C7 C8 C9 0.14(19) . . . . ?
C6 C7 C12 C13 127.36(12) . . . . ?
C6 C7 C12 C15 -104.50(13) . . . . ?
C6 C11 C17 C18 88.68(13) . . . . ?
C6 C11 C17 C20 -142.36(11) . . . . ?
C7 C6 C11 C10 -2.69(18) . . . . ?
C7 C6 C11 C17 175.54(11) . . . . ?
C7 C8 C9 C10 -1.4(2) . . . . ?
C7 C12 C13 C14 -173.40(11) . . . . ?
C7 C12 C15 C16 -67.02(15) . . . . ?
C8 C7 C12 C13 -49.27(16) . . . . ?
C8 C7 C12 C15 78.87(15) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C6 1.37(19) . . . . ?
C9 C10 C11 C17 -176.82(12) . . . . ?
C10 C11 C17 C18 -93.16(14) . . . . ?
C10 C11 C17 C20 35.80(16) . . . . ?
C11 C6 C7 C8 1.95(18) . . . . ?
C11 C6 C7 C12 -174.78(11) . . . . ?
C11 C17 C18 C19 69.04(14) . . . . ?
C11 C17 C20 C21 168.89(11) . . . . ?
C12 C7 C8 C9 176.87(12) . . . . ?
C13 C12 C15 C16 60.31(15) . . . . ?
C15 C12 C13 C14 58.40(16) . . . . ?
C18 C17 C20 C21 -62.66(15) . . . . ?
C20 C17 C18 C19 -59.91(15) . . . . ?
C22 N2 C4 C3 -177.21(11) . . . . ?
C22 N2 C4 C5 2.44(17) . . . . ?
C22 C23 C24 C25 -1.26(19) . . . . ?
C22 C23 C28 C29 75.97(13) . . . . ?
C22 C23 C28 C31 -159.73(11) . . . . ?
C22 C27 C33 C34 85.01(15) . . . . ?
C22 C27 C33 C36 -147.34(12) . . . . ?
C23 C22 C27 C26 -3.81(18) . . . . ?
C23 C22 C27 C33 174.48(11) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C23 C28 C29 C30 -141.35(12) . . . . ?
C23 C28 C31 C32 64.82(15) . . . . ?
C24 C23 C28 C29 -96.62(14) . . . . ?
C24 C23 C28 C31 27.67(17) . . . . ?
C24 C25 C26 C27 1.6(2) . . . . ?
C25 C26 C27 C22 1.00(19) . . . . ?
C25 C26 C27 C33 -177.26(12) . . . . ?
C26 C27 C33 C34 -96.76(15) . . . . ?
C26 C27 C33 C36 30.89(16) . . . . ?
C27 C22 C23 C24 3.96(17) . . . . ?
C27 C22 C23 C28 -168.89(11) . . . . ?
C27 C33 C34 C35 67.54(17) . . . . ?
C27 C33 C36 C37 172.98(11) . . . . ?
C28 C23 C24 C25 171.34(12) . . . . ?
C29 C28 C31 C32 -172.06(11) . . . . ?
C31 C28 C29 C30 91.33(14) . . . . ?
C34 C33 C36 C37 -59.23(15) . . . . ?
C36 C33 C34 C35 -60.08(17) . . . . ?
C38 C39 C40 Ca1 -125.46(11) . . . 7_656 ?
C38 C39 C40 C41 164.67(12) . . . . ?
C39 C39 C40 Ca1 54.97(13) 7_656 . . 7_656 ?
C39 C39 C40 C41 -14.9(2) 7_656 . . . ?
C39 C40 C41 Ca1 76.76(11) . . . 7_656 ?
C39 C40 C41 C42 15.63(18) . . . . ?
C40 C41 C42 Ca1 61.24(11) . . . 7_656 ?
C40 C41 C42 C38 -0.56(19) . . . 7_656 ?
C42 C38 C39 Ca1 80.33(15) 7_656 . . 7_656 ?
C42 C38 C39 Ca1 -70.69(11) 7_656 . . . ?
C42 C38 C39 C39 -15.3(2) 7_656 . . 7_656 ?
C42 C38 C39 C40 165.16(12) 7_656 . . . ?

_olex2_date_sample_data_collection 2021-03-04
_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_hasj210728b
_database_code_depnum_ccdc_archive 'CCDC 2240707'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H136 Ca Mg N4'
_chemical_formula_sum            'C94 H136 Ca Mg N4'
_chemical_formula_weight         1386.45
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C94H136CaMgN4
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'
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'

_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.5514(3)
_cell_length_b                   13.0869(2)
_cell_length_c                   29.0951(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8206.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13240
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.0300
_cell_measurement_theta_min      3.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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 brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0710
2 1 -1 0.0572
0 1 2 0.0660
6 3 -16 0.0445
9 0 -14 0.0552
0 0 -1 0.0222
-1 0 1 0.0870
-4 0 -18 0.0363
2 -4 -16 0.0379
0 -1 -1 0.0524
-2 -2 1 0.0576
3 -5 15 0.0503
2 -2 18 0.0471
8 -2 15 0.0393
-13 1 6 0.0997
10 2 13 0.0442
12 2 7 0.0425
-10 6 1 0.1048

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.086
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
-2.0005 -0.9991 -0.0001 0.0442 0.1537 0.0931
2.0004 0.9992 -0.9995 -0.0125 -0.1388 -0.1328
0.0005 1.0005 1.9994 -0.0119 -0.1357 0.0808
6.0552 2.9202 -15.7400 0.3605 -0.2194 -0.9066
9.2062 -0.0479 -14.2209 0.0083 -0.0038 -1.0000
-0.0001 0.0001 -0.9996 0.0317 0.0149 -0.0397
-1.0000 0.0007 0.9997 0.0162 0.0090 0.0870
-4.4534 -0.3841 -17.8788 0.7609 0.4144 -0.4992
2.3269 -3.8870 -16.4915 0.2116 0.6015 -0.7704
-0.0004 -1.0006 -0.9999 -0.0199 0.1208 -0.0412
-2.0008 -1.9998 0.9992 -0.0391 0.2447 0.1313
3.4960 -4.8810 14.7181 -0.8864 0.2127 0.4111
1.9505 -1.6938 18.3152 -0.7622 -0.1410 0.6318
8.0590 -2.2020 14.6383 -0.9641 -0.1791 0.1961
-13.0921 1.2309 6.0768 0.4973 0.0935 0.8625
9.6951 2.1341 12.7599 -0.7591 -0.6490 0.0508
12.4550 2.0084 7.3550 -0.7261 -0.6213 -0.2945
-10.2966 5.7463 0.5305 0.7726 -0.3685 0.5170

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38240
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.327
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_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 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  45.00   1.00   17.50    --  -40.86   0.00  90.00  144
  2  ω    103.00 161.00   1.00   70.00    --  104.57  77.00   0.00   58
  3  ω    121.00 158.00   1.00   70.00    --  104.57 111.00 150.00   37
  4  ω     80.00 178.00   1.00   70.00    --  104.57  45.00-120.00   98
  5  ω    105.00 177.00   1.00   70.00    --  104.57 111.00 -90.00   72
  6  ω    134.00 177.00   1.00   70.00    --  104.57 111.00   0.00   43
  7  ω    108.00 176.00   1.00   70.00    --  104.57 111.00 120.00   68
  8  ω    117.00 143.00   1.00   70.00    --  104.57  77.00 120.00   26
  9  ω     64.00 113.00   1.00   17.50    --   40.86  55.00  96.00   49
 10  ω     14.00  40.00   1.00   17.50    --   40.86  55.00  96.00   26
 11  ω     19.00  45.00   1.00   17.50    --   40.86 -99.00-120.00   26
 12  ω     90.00 141.00   1.00   70.00    --  104.57  61.00-180.00   51
 13  ω    104.00 140.00   1.00   70.00    --  104.57 111.00  60.00   36
 14  ω     94.00 120.00   1.00   70.00    --  104.57 -45.00 150.00   26
 15  ω    149.00 175.00   1.00   70.00    --  104.57  61.00-180.00   26
 16  ω     46.00  73.00   1.00   70.00    --  104.57 -45.00 150.00   27
;
_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      -0.0478713000
_diffrn_orient_matrix_UB_12      0.0515968000
_diffrn_orient_matrix_UB_13      -0.0317443000
_diffrn_orient_matrix_UB_21      -0.0240147000
_diffrn_orient_matrix_UB_22      -0.1057880000
_diffrn_orient_matrix_UB_23      -0.0149259000
_diffrn_orient_matrix_UB_31      -0.0473198000
_diffrn_orient_matrix_UB_32      0.0015245000
_diffrn_orient_matrix_UB_33      0.0396776000
_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         0.785
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                13121
_reflns_number_total             14603
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         14603
_refine_ls_number_restraints     2124
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1425
_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
 C92A-C91A \\sim C92-C91 \\sim C94-C93 \\sim C93A-C94A \\sim C43A-C42A \\sim
C43-C42 \\sim C41-C40 ~
 C41A-C40A
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A \\sim C66A-C67A \\sim C67-C66
 with sigma of 0.01
 C39A-C42A \\sim C40A-C39A \\sim C42-C39 \\sim C40-C39 \\sim C69A-C72A \\sim
C72-C69 \\sim C70A-C69A ~
 C69-C70 \\sim C74-C75 \\sim C74A-C75A \\sim C77-C78 \\sim C74A-C77A \\sim
C91-C90 \\sim C91A-C90A ~
 C93-C90 \\sim C93A-C90A
 with sigma of 0.02
 C39-C33 \\sim C39A-C33 \\sim C90-C84 \\sim C84-C90A
 with sigma of 0.02
 C65A-C64A \\sim C64-C65 \\sim C67-C68 \\sim C68A-C67A
 with sigma of 0.02
 C68A-C63 \\sim C68-C63 \\sim C64A-C63 \\sim C64-C63
 with sigma of 0.02
 C40A-C42A \\sim C40-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C90A \\sim C91A \\sim C92A
\\sim C93A \\sim C94A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A \\sim C41A
\\sim C42A \\sim C43A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim
C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim
C71A \\sim C72A \\sim C73A \\sim C74A \\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
C42 \\sim C42A \\sim C39 \\sim C39A \\sim C43A: within 4A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 4A
4. Others
 Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92D)=
 Sof(H92E)=Sof(H92F)=Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(C94A)=Sof(H94D)=
 Sof(H94E)=Sof(H94F)=1-FVAR(1)
 Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 FVAR(1)
 Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=
 Sof(C68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=
 Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75C)=
 Sof(H75D)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C77A)=Sof(H77C)=
 Sof(H77D)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(2)
 Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=
 Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 FVAR(2)
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C85(H85), C39(H39), C69(H69), C74(H74),
 C90(H90), C39A(H39A), C69A(H69A), C74A(H74A), C90A(H90A)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B), C35(H35A,
 H35B), C37(H37A,H37B), C86(H86A,H86B), C88(H88A,H88B), C40(H40A,H40B),
 C42(H42A,H42B), C70(H70A,H70B), C72(H72A,H72B), C75(H75A,H75B), C77(H77A,H77B),
  C91(H91A,H91B), C93(H93A,H93B), C40A(H40C,H40D), C42A(H42C,H42D), C70A(H70C,
 H70D), C72A(H72C,H72D), C75A(H75C,H75D), C77A(H77C,H77D), C91A(H91C,H91D),
 C93A(H93C,H93D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C60(H60),
 C81(H81), C82(H82), C83(H83), C65(H65), C66(H66), C67(H67), C65A(H65A),
 C66A(H66A), C67A(H67A)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C71(H71A,H71B,H71C),
 C73(H73A,H73B,H73C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C41A(H41D,H41E,H41F), C43A(H43D,H43E,H43F),
 C71A(H71D,H71E,H71F), C73A(H73D,H73E,H73F), C76A(H76D,H76E,H76F), C78A(H78D,
 H78E,H78F), C92A(H92D,H92E,H92F), C94A(H94D,H94E,H94F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.47786(3) 0.77469(5) 0.41120(3) 0.02414(15) Uani 1 1 d . . . . .
Mg1 Mg 0.57635(5) 0.68658(9) 0.58600(4) 0.0223(2) Uani 1 1 d . . . . .
N1 N 0.59624(14) 0.5303(2) 0.59983(10) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.59198(15) 0.7309(2) 0.65471(10) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.53196(13) 0.7962(3) 0.34222(10) 0.0242(6) Uani 1 1 d . . . . .
N4 N 0.40016(13) 0.8376(2) 0.36259(11) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.61110(18) 0.4965(3) 0.64164(14) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.61649(19) 0.5616(3) 0.67999(13) 0.0308(8) Uani 1 1 d . . . . .
H2 H 0.627986 0.525473 0.706998 0.037 Uiso 1 1 calc R U . . .
C3 C 0.60908(18) 0.6666(3) 0.68818(13) 0.0271(7) Uani 1 1 d . . . . .
C4 C 0.6256(2) 0.3820(3) 0.65611(15) 0.0368(9) Uani 1 1 d . . . . .
C5 C 0.6257(2) 0.3009(3) 0.61786(16) 0.0395(10) Uani 1 1 d . . . . .
H5A H 0.583769 0.294001 0.605242 0.059 Uiso 1 1 calc R U . . .
H5B H 0.639202 0.235220 0.630547 0.059 Uiso 1 1 calc R U . . .
H5C H 0.654274 0.321954 0.593415 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5780(3) 0.3480(3) 0.69281(17) 0.0463(11) Uani 1 1 d . . . . .
H6A H 0.579924 0.394572 0.719146 0.069 Uiso 1 1 calc R U . . .
H6B H 0.587764 0.278411 0.702967 0.069 Uiso 1 1 calc R U . . .
H6C H 0.536194 0.349424 0.679601 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6908(3) 0.3760(4) 0.67879(17) 0.0480(12) Uani 1 1 d . . . . .
H7A H 0.722207 0.399682 0.656908 0.072 Uiso 1 1 calc R U . . .
H7B H 0.699617 0.305129 0.687512 0.072 Uiso 1 1 calc R U . . .
H7C H 0.691610 0.419351 0.706237 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6238(2) 0.6943(3) 0.74009(13) 0.0344(9) Uani 1 1 d . . . . .
C9 C 0.5799(2) 0.6326(3) 0.77194(15) 0.0400(10) Uani 1 1 d . . . . .
H9A H 0.537136 0.656404 0.767758 0.060 Uiso 1 1 calc R U . . .
H9B H 0.592313 0.642441 0.804029 0.060 Uiso 1 1 calc R U . . .
H9C H 0.582430 0.559837 0.764137 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6906(2) 0.6613(4) 0.75168(16) 0.0425(10) Uani 1 1 d . . . . .
H10A H 0.693712 0.586714 0.749971 0.064 Uiso 1 1 calc R U . . .
H10B H 0.701074 0.684064 0.782808 0.064 Uiso 1 1 calc R U . . .
H10C H 0.719377 0.692174 0.729627 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6177(2) 0.8059(3) 0.75539(14) 0.0387(10) Uani 1 1 d . . . . .
H11A H 0.649673 0.847080 0.740284 0.058 Uiso 1 1 calc R U . . .
H11B H 0.622823 0.810160 0.788803 0.058 Uiso 1 1 calc R U . . .
H11C H 0.576549 0.831688 0.746889 0.058 Uiso 1 1 calc R U . . .
C12 C 0.58766(18) 0.4661(3) 0.56009(13) 0.0282(8) Uani 1 1 d . . . . .
C13 C 0.63462(19) 0.4595(3) 0.52634(14) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.6233(2) 0.3997(4) 0.48714(15) 0.0396(10) Uani 1 1 d . . . . .
H14 H 0.654887 0.392957 0.464602 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5675(3) 0.3506(4) 0.48057(17) 0.0454(11) Uani 1 1 d . . . . .
H15 H 0.560897 0.310260 0.453855 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5212(2) 0.3603(4) 0.51301(17) 0.0426(10) Uani 1 1 d . . . . .
H16 H 0.482384 0.327800 0.507828 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5298(2) 0.4165(3) 0.55317(16) 0.0337(8) Uani 1 1 d . . . . .
C18 C 0.69709(19) 0.5128(4) 0.53133(14) 0.0362(9) Uani 1 1 d . . . . .
H18 H 0.689372 0.577799 0.548466 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7429(2) 0.4497(4) 0.56029(18) 0.0488(12) Uani 1 1 d . . . . .
H19A H 0.724364 0.438259 0.591004 0.059 Uiso 1 1 calc R U . . .
H19B H 0.781170 0.490337 0.564669 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7607(3) 0.3454(5) 0.5397(2) 0.0652(17) Uani 1 1 d . . . . .
H20A H 0.784533 0.355946 0.511371 0.098 Uiso 1 1 calc R U . . .
H20B H 0.722985 0.306582 0.532676 0.098 Uiso 1 1 calc R U . . .
H20C H 0.785954 0.307308 0.561826 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7266(2) 0.5425(4) 0.48495(15) 0.0419(10) Uani 1 1 d . . . . .
H21A H 0.742095 0.479933 0.469663 0.050 Uiso 1 1 calc R U . . .
H21B H 0.694254 0.572745 0.464990 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7796(2) 0.6177(5) 0.48956(19) 0.0559(14) Uani 1 1 d . . . . .
H22A H 0.797248 0.631514 0.459159 0.084 Uiso 1 1 calc R U . . .
H22B H 0.811643 0.588734 0.509572 0.084 Uiso 1 1 calc R U . . .
H22C H 0.764119 0.681533 0.502943 0.084 Uiso 1 1 calc R U . . .
C23 C 0.47852(19) 0.4233(3) 0.58895(17) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.498960 0.422961 0.619805 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4318(2) 0.3342(4) 0.5884(2) 0.0494(12) Uani 1 1 d . . . . .
H24A H 0.399366 0.348348 0.611631 0.059 Uiso 1 1 calc R U . . .
H24B H 0.411222 0.333206 0.557943 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4580(3) 0.2282(4) 0.5976(3) 0.0617(16) Uani 1 1 d . . . . .
H25A H 0.488023 0.210598 0.573562 0.093 Uiso 1 1 calc R U . . .
H25B H 0.424205 0.178098 0.597584 0.093 Uiso 1 1 calc R U . . .
H25C H 0.478700 0.227586 0.627592 0.093 Uiso 1 1 calc R U . . .
C26 C 0.44260(19) 0.5247(3) 0.58486(17) 0.0365(9) Uani 1 1 d . . . . .
H26A H 0.472350 0.580523 0.578414 0.044 Uiso 1 1 calc R U . . .
H26B H 0.413672 0.520181 0.558505 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4060(3) 0.5510(4) 0.6279(2) 0.0603(15) Uani 1 1 d . . . . .
H27A H 0.385362 0.617005 0.623723 0.090 Uiso 1 1 calc R U . . .
H27B H 0.434304 0.554861 0.654216 0.090 Uiso 1 1 calc R U . . .
H27C H 0.374826 0.497930 0.633513 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5882(2) 0.8399(3) 0.66046(12) 0.0283(8) Uani 1 1 d . . . . .
C29 C 0.5298(2) 0.8866(3) 0.66581(13) 0.0319(8) Uani 1 1 d . . . . .
C30 C 0.5284(2) 0.9921(3) 0.67131(14) 0.0401(10) Uani 1 1 d . . . . .
H30 H 0.489781 1.025227 0.676489 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5820(3) 1.0499(4) 0.66940(17) 0.0497(13) Uani 1 1 d . . . . .
H31 H 0.579756 1.121809 0.673441 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6382(3) 1.0043(4) 0.66174(17) 0.0464(12) Uani 1 1 d . . . . .
H32 H 0.674365 1.045576 0.659342 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6435(2) 0.8981(3) 0.65737(14) 0.0363(9) Uani 1 1 d D . . . .
C34 C 0.4691(2) 0.8269(3) 0.66536(14) 0.0326(8) Uani 1 1 d . . . . .
H34 H 0.473752 0.772480 0.641506 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4135(2) 0.8929(4) 0.65058(17) 0.0434(11) Uani 1 1 d . . . . .
H35A H 0.402822 0.940011 0.675993 0.052 Uiso 1 1 calc R U . . .
H35B H 0.425879 0.934934 0.623835 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3556(3) 0.8313(5) 0.6378(2) 0.0569(14) Uani 1 1 d . . . . .
H36A H 0.365743 0.783756 0.612844 0.085 Uiso 1 1 calc R U . . .
H36B H 0.322806 0.877968 0.627613 0.085 Uiso 1 1 calc R U . . .
H36C H 0.341291 0.792778 0.664621 0.085 Uiso 1 1 calc R U . . .
C37 C 0.4556(2) 0.7717(3) 0.71117(15) 0.0373(9) Uani 1 1 d . . . . .
H37A H 0.419270 0.726512 0.706701 0.045 Uiso 1 1 calc R U . . .
H37B H 0.491556 0.727623 0.718620 0.045 Uiso 1 1 calc R U . . .
C38 C 0.4429(3) 0.8407(4) 0.75224(16) 0.0462(11) Uani 1 1 d . . . . .
H38A H 0.403078 0.875632 0.747909 0.069 Uiso 1 1 calc R U . . .
H38B H 0.476093 0.891487 0.754941 0.069 Uiso 1 1 calc R U . . .
H38C H 0.441254 0.799398 0.780312 0.069 Uiso 1 1 calc R U . . .
C44 C 0.50298(18) 0.8037(3) 0.55103(12) 0.0264(7) Uani 1 1 d . . . . .
H44 H 0.464(3) 0.832(4) 0.565(2) 0.041(14) Uiso 1 1 d . . . . .
C45 C 0.49263(17) 0.7356(3) 0.51273(12) 0.0261(7) Uani 1 1 d . . . . .
C46 C 0.43453(18) 0.7031(3) 0.49685(13) 0.0296(8) Uani 1 1 d . . . . .
H46 H 0.397(2) 0.732(4) 0.5142(18) 0.030(12) Uiso 1 1 d . . . . .
C47 C 0.42856(19) 0.6228(3) 0.46502(14) 0.0322(8) Uani 1 1 d . . . . .
H47 H 0.391(2) 0.600(4) 0.4559(18) 0.032(12) Uiso 1 1 d . . . . .
C48 C 0.4816(2) 0.5812(3) 0.44564(14) 0.0317(8) Uani 1 1 d . . . . .
H48 H 0.480(2) 0.525(4) 0.423(2) 0.042(14) Uiso 1 1 d . . . . .
C49 C 0.54072(19) 0.6197(3) 0.45687(13) 0.0293(8) Uani 1 1 d . . . . .
H49 H 0.578(2) 0.591(4) 0.4429(18) 0.031(12) Uiso 1 1 d . . . . .
C50 C 0.54790(18) 0.6954(3) 0.49127(12) 0.0255(7) Uani 1 1 d . . . . .
C51 C 0.60581(17) 0.7316(3) 0.51004(13) 0.0262(7) Uani 1 1 d . . . . .
H51 H 0.644(2) 0.708(4) 0.4953(19) 0.035(13) Uiso 1 1 d . . . . .
C52 C 0.60713(18) 0.8408(3) 0.52190(12) 0.0261(7) Uani 1 1 d . . . . .
C53 C 0.6571(2) 0.9064(3) 0.51512(14) 0.0339(9) Uani 1 1 d . . . . .
H53 H 0.692(3) 0.879(4) 0.5007(19) 0.037(13) Uiso 1 1 d . . . . .
C54 C 0.6547(2) 1.0082(4) 0.53030(16) 0.0440(11) Uani 1 1 d . . . . .
H54 H 0.691(3) 1.054(5) 0.524(2) 0.049(15) Uiso 1 1 d . . . . .
C55 C 0.6007(3) 1.0453(4) 0.55009(16) 0.0448(11) Uani 1 1 d . . . . .
H55 H 0.598(3) 1.115(4) 0.561(2) 0.043(14) Uiso 1 1 d . . . . .
C56 C 0.5503(2) 0.9814(3) 0.55653(13) 0.0339(9) Uani 1 1 d . . . . .
H56 H 0.514(3) 0.998(6) 0.569(3) 0.07(2) Uiso 1 1 d . . . . .
C57 C 0.55310(18) 0.8786(3) 0.54364(12) 0.0264(7) Uani 1 1 d . . . . .
C58 C 0.56315(19) 0.8513(4) 0.26368(14) 0.0353(9) Uani 1 1 d . . . . .
H58A H 0.604685 0.832534 0.274494 0.053 Uiso 1 1 calc R U . . .
H58B H 0.563394 0.922356 0.253102 0.053 Uiso 1 1 calc R U . . .
H58C H 0.551177 0.806364 0.238219 0.053 Uiso 1 1 calc R U . . .
C59 C 0.51675(16) 0.8396(3) 0.30293(13) 0.0261(7) Uani 1 1 d . . . . .
C60 C 0.45718(17) 0.8795(3) 0.29365(13) 0.0289(8) Uani 1 1 d . . . . .
H60 H 0.452894 0.911989 0.264633 0.035 Uiso 1 1 calc R U . . .
C61 C 0.40381(17) 0.8783(3) 0.32054(14) 0.0273(7) Uani 1 1 d . . . . .
C62 C 0.34801(19) 0.9300(4) 0.2997(2) 0.0469(12) Uani 1 1 d . . . . .
H62A H 0.310913 0.888738 0.305528 0.070 Uiso 1 1 calc R U . . .
H62B H 0.354100 0.937182 0.266448 0.070 Uiso 1 1 calc R U . . .
H62C H 0.342754 0.997789 0.313476 0.070 Uiso 1 1 calc R U . . .
C63 C 0.59452(16) 0.7662(3) 0.35134(12) 0.0244(7) Uani 1 1 d D U . . .
C79 C 0.34068(16) 0.8327(3) 0.38457(13) 0.0249(7) Uani 1 1 d . . . . .
C80 C 0.29868(17) 0.7532(3) 0.37232(13) 0.0250(7) Uani 1 1 d . . . . .
C81 C 0.24350(17) 0.7447(3) 0.39688(13) 0.0290(8) Uani 1 1 d . . . . .
H81 H 0.215465 0.690983 0.389785 0.035 Uiso 1 1 calc R U . . .
C82 C 0.22859(18) 0.8135(3) 0.43164(14) 0.0328(8) Uani 1 1 d . . . . .
H82 H 0.190950 0.805927 0.448282 0.039 Uiso 1 1 calc R U . . .
C83 C 0.26858(18) 0.8931(3) 0.44198(13) 0.0309(8) Uani 1 1 d . . . . .
H83 H 0.257206 0.941540 0.464793 0.037 Uiso 1 1 calc R U . . .
C84 C 0.32548(16) 0.9031(3) 0.41933(13) 0.0293(8) Uani 1 1 d D . . . .
C85 C 0.31439(16) 0.6815(3) 0.33246(13) 0.0254(7) Uani 1 1 d . . . . .
H85 H 0.336302 0.724015 0.308960 0.030 Uiso 1 1 calc R U . . .
C86 C 0.25683(19) 0.6364(3) 0.30838(14) 0.0316(8) Uani 1 1 d . . . . .
H86A H 0.270696 0.584859 0.285683 0.038 Uiso 1 1 calc R U . . .
H86B H 0.231101 0.600769 0.331571 0.038 Uiso 1 1 calc R U . . .
C87 C 0.2169(2) 0.7152(3) 0.28393(15) 0.0371(9) Uani 1 1 d . . . . .
H87A H 0.242255 0.752727 0.261650 0.056 Uiso 1 1 calc R U . . .
H87B H 0.199769 0.763103 0.306519 0.056 Uiso 1 1 calc R U . . .
H87C H 0.182862 0.680647 0.267880 0.056 Uiso 1 1 calc R U . . .
C88 C 0.36018(17) 0.5965(3) 0.34666(14) 0.0290(8) Uani 1 1 d . . . . .
H88A H 0.377972 0.565804 0.318483 0.035 Uiso 1 1 calc R U . . .
H88B H 0.394713 0.627877 0.364092 0.035 Uiso 1 1 calc R U . . .
C89 C 0.33206(19) 0.5116(3) 0.37568(16) 0.0351(9) Uani 1 1 d . . . . .
H89A H 0.303419 0.471297 0.356834 0.053 Uiso 1 1 calc R U . . .
H89B H 0.309462 0.541591 0.401618 0.053 Uiso 1 1 calc R U . . .
H89C H 0.365191 0.467304 0.387305 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7067(3) 0.8450(6) 0.6529(2) 0.0384(13) Uani 0.835(8) 1 d D U P A 1
H39 H 0.707234 0.790341 0.676887 0.046 Uiso 0.835(8) 1 calc R U P A 1
C40 C 0.7634(3) 0.9156(6) 0.6636(2) 0.0485(15) Uani 0.835(8) 1 d D U P A 1
H40A H 0.801799 0.878781 0.654912 0.058 Uiso 0.835(8) 1 calc R U P A 1
H40B H 0.760548 0.976994 0.643843 0.058 Uiso 0.835(8) 1 calc R U P A 1
C41 C 0.7699(3) 0.9507(6) 0.7134(2) 0.0584(18) Uani 0.835(8) 1 d D U P A 1
H41A H 0.806798 0.993990 0.716405 0.088 Uiso 0.835(8) 1 calc R U P A 1
H41B H 0.774084 0.890947 0.733436 0.088 Uiso 0.835(8) 1 calc R U P A 1
H41C H 0.733009 0.989750 0.722270 0.088 Uiso 0.835(8) 1 calc R U P A 1
C42 C 0.7208(3) 0.7921(5) 0.6079(2) 0.0392(13) Uani 0.835(8) 1 d D U P A 1
H42A H 0.681504 0.773223 0.592430 0.047 Uiso 0.835(8) 1 calc R U P A 1
H42B H 0.743853 0.839157 0.587437 0.047 Uiso 0.835(8) 1 calc R U P A 1
C43 C 0.7590(3) 0.6973(5) 0.6165(2) 0.0487(15) Uani 0.835(8) 1 d D U P A 1
H43A H 0.793135 0.713646 0.637498 0.073 Uiso 0.835(8) 1 calc R U P A 1
H43B H 0.775963 0.672382 0.587307 0.073 Uiso 0.835(8) 1 calc R U P A 1
H43C H 0.732744 0.644355 0.630221 0.073 Uiso 0.835(8) 1 calc R U P A 1
C64 C 0.6169(2) 0.6726(4) 0.3345(2) 0.0273(10) Uani 0.821(5) 1 d D U P B 1
C65 C 0.6760(2) 0.6407(5) 0.3490(2) 0.0318(12) Uani 0.821(5) 1 d D U P B 1
H65 H 0.692721 0.578537 0.337558 0.038 Uiso 0.821(5) 1 calc R U P B 1
C66 C 0.7101(3) 0.6980(5) 0.3797(3) 0.0338(16) Uani 0.821(5) 1 d D U P B 1
H66 H 0.748937 0.673113 0.390368 0.041 Uiso 0.821(5) 1 calc R U P B 1
C67 C 0.6884(2) 0.7912(4) 0.3950(2) 0.0278(10) Uani 0.821(5) 1 d D U P B 1
H67 H 0.712909 0.830466 0.415612 0.033 Uiso 0.821(5) 1 calc R U P B 1
C68 C 0.6307(2) 0.8288(4) 0.38066(19) 0.0240(10) Uani 0.821(5) 1 d D U P B 1
C69 C 0.5778(2) 0.6067(4) 0.30223(19) 0.0316(11) Uani 0.821(5) 1 d D U P B 1
H69 H 0.548771 0.654238 0.286043 0.038 Uiso 0.821(5) 1 calc R U P B 1
C70 C 0.6148(3) 0.5497(6) 0.2641(3) 0.0337(15) Uani 0.821(5) 1 d D U P B 1
H70A H 0.647516 0.507879 0.278813 0.040 Uiso 0.821(5) 1 calc R U P B 1
H70B H 0.586366 0.502668 0.247795 0.040 Uiso 0.821(5) 1 calc R U P B 1
C71 C 0.6446(3) 0.6201(6) 0.2295(2) 0.0509(15) Uani 0.821(5) 1 d . U P B 1
H71A H 0.670636 0.580159 0.208569 0.076 Uiso 0.821(5) 1 calc R U P B 1
H71B H 0.670201 0.670614 0.245582 0.076 Uiso 0.821(5) 1 calc R U P B 1
H71C H 0.612228 0.655304 0.211908 0.076 Uiso 0.821(5) 1 calc R U P B 1
C72 C 0.5373(3) 0.5320(4) 0.3291(2) 0.0396(12) Uani 0.821(5) 1 d D U P B 1
H72A H 0.506927 0.501476 0.307561 0.048 Uiso 0.821(5) 1 calc R U P B 1
H72B H 0.513540 0.571217 0.352261 0.048 Uiso 0.821(5) 1 calc R U P B 1
C73 C 0.5711(4) 0.4451(6) 0.3538(3) 0.0470(18) Uani 0.821(5) 1 d . U P B 1
H73A H 0.593211 0.403071 0.331187 0.071 Uiso 0.821(5) 1 calc R U P B 1
H73B H 0.540941 0.402723 0.370255 0.071 Uiso 0.821(5) 1 calc R U P B 1
H73C H 0.600941 0.473741 0.375709 0.071 Uiso 0.821(5) 1 calc R U P B 1
C74 C 0.61614(19) 0.9400(4) 0.39314(15) 0.0241(9) Uani 0.821(5) 1 d D U P B 1
H74 H 0.648608 0.960724 0.415856 0.029 Uiso 0.821(5) 1 calc R U P B 1
C75 C 0.5536(6) 0.9622(11) 0.4165(3) 0.027(2) Uani 0.821(5) 1 d D U P B 1
H75A H 0.519941 0.952619 0.393697 0.032 Uiso 0.821(5) 1 calc R U P B 1
H75B H 0.547079 0.911960 0.441456 0.032 Uiso 0.821(5) 1 calc R U P B 1
C76 C 0.5489(2) 1.0697(4) 0.4365(2) 0.0406(13) Uani 0.821(5) 1 d . U P B 1
H76A H 0.543764 1.119113 0.411439 0.061 Uiso 0.821(5) 1 calc R U P B 1
H76B H 0.586776 1.085447 0.453642 0.061 Uiso 0.821(5) 1 calc R U P B 1
H76C H 0.513024 1.073491 0.457110 0.061 Uiso 0.821(5) 1 calc R U P B 1
C77 C 0.6250(2) 1.0109(5) 0.35144(17) 0.0290(10) Uani 0.821(5) 1 d D U P B 1
H77A H 0.593104 0.994455 0.328089 0.035 Uiso 0.821(5) 1 calc R U P B 1
H77B H 0.618440 1.082451 0.361293 0.035 Uiso 0.821(5) 1 calc R U P B 1
C78 C 0.6890(3) 1.0017(5) 0.3295(3) 0.0348(15) Uani 0.821(5) 1 d D U P B 1
H78A H 0.691355 1.046597 0.302601 0.052 Uiso 0.821(5) 1 calc R U P B 1
H78B H 0.696134 0.930858 0.319999 0.052 Uiso 0.821(5) 1 calc R U P B 1
H78C H 0.720792 1.021893 0.351860 0.052 Uiso 0.821(5) 1 calc R U P B 1
C90 C 0.3697(7) 0.9886(8) 0.4336(5) 0.029(2) Uani 0.640(9) 1 d D U P C 1
H90 H 0.404821 0.986981 0.411202 0.035 Uiso 0.640(9) 1 calc R U P C 1
C91 C 0.3988(3) 0.9754(6) 0.4814(3) 0.0347(16) Uani 0.640(9) 1 d D U P C 1
H91A H 0.421101 0.909253 0.481842 0.042 Uiso 0.640(9) 1 calc R U P C 1
H91B H 0.430213 1.029839 0.485537 0.042 Uiso 0.640(9) 1 calc R U P C 1
C92 C 0.3551(4) 0.9781(9) 0.5230(3) 0.044(2) Uani 0.640(9) 1 d D U P C 1
H92A H 0.328140 0.917759 0.522441 0.066 Uiso 0.640(9) 1 calc R U P C 1
H92B H 0.329608 1.040009 0.521701 0.066 Uiso 0.640(9) 1 calc R U P C 1
H92C H 0.379594 0.978108 0.551353 0.066 Uiso 0.640(9) 1 calc R U P C 1
C93 C 0.3369(3) 1.0917(5) 0.4265(3) 0.0394(17) Uani 0.640(9) 1 d D U P C 1
H93A H 0.316072 1.091658 0.396196 0.047 Uiso 0.640(9) 1 calc R U P C 1
H93B H 0.304581 1.100221 0.450410 0.047 Uiso 0.640(9) 1 calc R U P C 1
C94 C 0.3814(4) 1.1806(6) 0.4289(5) 0.064(3) Uani 0.640(9) 1 d D U P C 1
H94A H 0.417408 1.166710 0.409227 0.096 Uiso 0.640(9) 1 calc R U P C 1
H94B H 0.395285 1.190076 0.460670 0.096 Uiso 0.640(9) 1 calc R U P C 1
H94C H 0.360551 1.242778 0.418226 0.096 Uiso 0.640(9) 1 calc R U P C 1
C39A C 0.7072(11) 0.848(3) 0.6609(13) 0.045(4) Uani 0.165(8) 1 d D U P A 2
H39A H 0.707323 0.783262 0.679287 0.054 Uiso 0.165(8) 1 calc R U P A 2
C40A C 0.7426(12) 0.937(2) 0.6837(11) 0.041(5) Uani 0.165(8) 1 d D U P A 2
H40C H 0.747211 0.995201 0.662459 0.049 Uiso 0.165(8) 1 calc R U P A 2
H40D H 0.721644 0.959762 0.712115 0.049 Uiso 0.165(8) 1 calc R U P A 2
C41A C 0.8054(12) 0.887(3) 0.6943(11) 0.048(6) Uani 0.165(8) 1 d D U P A 2
H41D H 0.815279 0.837006 0.670520 0.072 Uiso 0.165(8) 1 calc R U P A 2
H41E H 0.803441 0.853472 0.724312 0.072 Uiso 0.165(8) 1 calc R U P A 2
H41F H 0.837586 0.940236 0.694941 0.072 Uiso 0.165(8) 1 calc R U P A 2
C42A C 0.7269(17) 0.833(3) 0.6108(10) 0.047(4) Uani 0.165(8) 1 d D U P A 2
H42C H 0.688138 0.823189 0.592984 0.057 Uiso 0.165(8) 1 calc R U P A 2
H42D H 0.749430 0.767193 0.609531 0.057 Uiso 0.165(8) 1 calc R U P A 2
C43A C 0.7666(14) 0.911(3) 0.5832(11) 0.051(5) Uani 0.165(8) 1 d D U P A 2
H43D H 0.770556 0.887370 0.551301 0.077 Uiso 0.165(8) 1 calc R U P A 2
H43E H 0.807882 0.915936 0.597081 0.077 Uiso 0.165(8) 1 calc R U P A 2
H43F H 0.746412 0.977785 0.583729 0.077 Uiso 0.165(8) 1 calc R U P A 2
C64A C 0.6134(10) 0.6625(15) 0.3538(10) 0.028(3) Uani 0.179(5) 1 d D U P B 2
C65A C 0.6758(11) 0.642(2) 0.3667(10) 0.028(4) Uani 0.179(5) 1 d D U P B 2
H65A H 0.688910 0.573349 0.369203 0.033 Uiso 0.179(5) 1 calc R U P B 2
C66A C 0.7182(16) 0.7187(17) 0.3758(17) 0.031(4) Uani 0.179(5) 1 d D U P B 2
H66A H 0.760450 0.703514 0.382033 0.037 Uiso 0.179(5) 1 calc R U P B 2
C67A C 0.6968(10) 0.818(2) 0.3754(11) 0.034(3) Uani 0.179(5) 1 d D U P B 2
H67A H 0.723706 0.870888 0.385132 0.041 Uiso 0.179(5) 1 calc R U P B 2
C68A C 0.6368(9) 0.8425(16) 0.3611(11) 0.028(3) Uani 0.179(5) 1 d D U P B 2
C69A C 0.5735(9) 0.5733(15) 0.3375(6) 0.023(3) Uani 0.179(5) 1 d D U P B 2
H69A H 0.530970 0.586103 0.350044 0.028 Uiso 0.179(5) 1 calc R U P B 2
C70A C 0.5663(12) 0.570(2) 0.2849(7) 0.035(4) Uani 0.179(5) 1 d D U P B 2
H70C H 0.541451 0.628597 0.274186 0.042 Uiso 0.179(5) 1 calc R U P B 2
H70D H 0.544504 0.506082 0.275735 0.042 Uiso 0.179(5) 1 calc R U P B 2
C71A C 0.6342(17) 0.573(3) 0.2619(15) 0.039(7) Uani 0.179(5) 1 d . U P B 2
H71D H 0.631665 0.548665 0.230069 0.058 Uiso 0.179(5) 1 calc R U P B 2
H71E H 0.662337 0.528395 0.279324 0.058 Uiso 0.179(5) 1 calc R U P B 2
H71F H 0.649944 0.642932 0.262383 0.058 Uiso 0.179(5) 1 calc R U P B 2
C72A C 0.5936(13) 0.4679(19) 0.3567(10) 0.029(4) Uani 0.179(5) 1 d D U P B 2
H72C H 0.602252 0.475407 0.389911 0.034 Uiso 0.179(5) 1 calc R U P B 2
H72D H 0.632992 0.447977 0.341551 0.034 Uiso 0.179(5) 1 calc R U P B 2
C73A C 0.5462(13) 0.3798(19) 0.3502(9) 0.038(5) Uani 0.179(5) 1 d . U P B 2
H73D H 0.537733 0.370490 0.317413 0.056 Uiso 0.179(5) 1 calc R U P B 2
H73E H 0.507621 0.396820 0.366277 0.056 Uiso 0.179(5) 1 calc R U P B 2
H73F H 0.563449 0.316530 0.362949 0.056 Uiso 0.179(5) 1 calc R U P B 2
C74A C 0.6167(11) 0.958(2) 0.3566(8) 0.034(4) Uani 0.179(5) 1 d D U P B 2
H74A H 0.578471 0.961700 0.337154 0.040 Uiso 0.179(5) 1 calc R U P B 2
C75A C 0.6022(11) 1.008(2) 0.4029(7) 0.038(4) Uani 0.179(5) 1 d D U P B 2
H75C H 0.639595 1.005944 0.422662 0.046 Uiso 0.179(5) 1 calc R U P B 2
H75D H 0.590540 1.080261 0.398225 0.046 Uiso 0.179(5) 1 calc R U P B 2
C76A C 0.550(3) 0.952(5) 0.4265(18) 0.023(7) Uani 0.179(5) 1 d . U P B 2
H76D H 0.514477 0.946498 0.405387 0.035 Uiso 0.179(5) 1 calc R U P B 2
H76E H 0.537074 0.990369 0.453924 0.035 Uiso 0.179(5) 1 calc R U P B 2
H76F H 0.563617 0.883788 0.435469 0.035 Uiso 0.179(5) 1 calc R U P B 2
C77A C 0.6683(13) 1.019(2) 0.3321(11) 0.027(4) Uani 0.179(5) 1 d D U P B 2
H77C H 0.704447 1.021471 0.353045 0.032 Uiso 0.179(5) 1 calc R U P B 2
H77D H 0.653436 1.089781 0.328094 0.032 Uiso 0.179(5) 1 calc R U P B 2
C78A C 0.6917(11) 0.981(2) 0.2847(8) 0.038(5) Uani 0.179(5) 1 d . U P B 2
H78D H 0.656179 0.968940 0.264383 0.056 Uiso 0.179(5) 1 calc R U P B 2
H78E H 0.714699 0.916692 0.288758 0.056 Uiso 0.179(5) 1 calc R U P B 2
H78F H 0.719033 1.032305 0.271128 0.056 Uiso 0.179(5) 1 calc R U P B 2
C90A C 0.3656(14) 0.9997(14) 0.4251(6) 0.028(4) Uani 0.360(9) 1 d D U P C 2
H90A H 0.409431 0.976412 0.420766 0.033 Uiso 0.360(9) 1 calc R U P C 2
C91A C 0.3635(6) 1.0469(9) 0.4733(4) 0.036(3) Uani 0.360(9) 1 d D U P C 2
H91C H 0.392148 1.105952 0.474274 0.043 Uiso 0.360(9) 1 calc R U P C 2
H91D H 0.321065 1.072665 0.479150 0.043 Uiso 0.360(9) 1 calc R U P C 2
C92A C 0.3810(10) 0.9727(12) 0.5110(6) 0.043(4) Uani 0.360(9) 1 d D U P C 2
H92D H 0.421937 0.943405 0.504454 0.065 Uiso 0.360(9) 1 calc R U P C 2
H92E H 0.350155 0.917819 0.512567 0.065 Uiso 0.360(9) 1 calc R U P C 2
H92F H 0.382361 1.008813 0.540516 0.065 Uiso 0.360(9) 1 calc R U P C 2
C93A C 0.3554(6) 1.0850(8) 0.3887(4) 0.035(3) Uani 0.360(9) 1 d D U P C 2
H93C H 0.358943 1.053379 0.357917 0.042 Uiso 0.360(9) 1 calc R U P C 2
H93D H 0.312292 1.109970 0.391927 0.042 Uiso 0.360(9) 1 calc R U P C 2
C94A C 0.3985(9) 1.1775(12) 0.3900(7) 0.064(5) Uani 0.360(9) 1 d D U P C 2
H94D H 0.394523 1.215900 0.361190 0.096 Uiso 0.360(9) 1 calc R U P C 2
H94E H 0.441475 1.154526 0.393651 0.096 Uiso 0.360(9) 1 calc R U P C 2
H94F H 0.387115 1.221624 0.415858 0.096 Uiso 0.360(9) 1 calc R 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
Ca1 N3 2.338(3) . ?
Ca1 N4 2.341(3) . ?
Ca1 C45 3.015(4) . ?
Ca1 C46 2.821(4) . ?
Ca1 C47 2.745(4) . ?
Ca1 C48 2.724(4) . ?
Ca1 C49 2.777(4) . ?
Ca1 C50 2.964(4) . ?
Mg1 N1 2.128(3) . ?
Mg1 N2 2.109(3) . ?
Mg1 C44 2.426(4) . ?
Mg1 C45 2.866(4) . ?
Mg1 C50 2.826(4) . ?
Mg1 C51 2.374(4) . ?
Mg1 C52 2.827(4) . ?
Mg1 C57 2.843(4) . ?
N1 C1 1.333(5) . ?
N1 C12 1.441(5) . ?
N2 C3 1.339(5) . ?
N2 C28 1.439(5) . ?
N3 C59 1.318(5) . ?
N3 C63 1.429(4) . ?
N4 C61 1.337(5) . ?
N4 C79 1.434(4) . ?
C1 C2 1.408(6) . ?
C1 C4 1.589(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(6) . ?
C3 C8 1.585(5) . ?
C4 C5 1.537(6) . ?
C4 C6 1.545(7) . ?
C4 C7 1.554(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.552(6) . ?
C8 C10 1.540(7) . ?
C8 C11 1.532(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.413(6) . ?
C12 C17 1.421(6) . ?
C13 C14 1.405(6) . ?
C13 C18 1.523(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(6) . ?
C17 C23 1.520(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.537(6) . ?
C18 C21 1.542(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.540(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.541(6) . ?
C23 C26 1.541(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.519(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.408(6) . ?
C28 C33 1.418(6) . ?
C29 C30 1.391(6) . ?
C29 C34 1.524(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(7) . ?
C33 C39 1.534(8) . ?
C33 C39A 1.53(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.538(6) . ?
C34 C37 1.544(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.530(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44 1.00(6) . ?
C44 C45 1.444(5) . ?
C44 C57 1.474(6) . ?
C45 C46 1.401(6) . ?
C45 C50 1.444(5) . ?
C46 H46 1.02(5) . ?
C46 C47 1.407(6) . ?
C47 H47 0.90(5) . ?
C47 C48 1.386(6) . ?
C48 H48 0.98(6) . ?
C48 C49 1.408(6) . ?
C49 H49 0.97(5) . ?
C49 C50 1.416(5) . ?
C50 C51 1.442(5) . ?
C51 H51 0.99(5) . ?
C51 C52 1.472(5) . ?
C52 C53 1.391(6) . ?
C52 C57 1.414(5) . ?
C53 H53 0.93(6) . ?
C53 C54 1.405(6) . ?
C54 H54 1.00(6) . ?
C54 C55 1.386(7) . ?
C55 H55 0.97(6) . ?
C55 C56 1.385(7) . ?
C56 H56 0.89(8) . ?
C56 C57 1.398(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.526(5) . ?
C59 C60 1.412(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 C62 1.507(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.405(6) . ?
C63 C68 1.417(6) . ?
C63 C64A 1.417(18) . ?
C63 C68A 1.382(17) . ?
C79 C80 1.425(5) . ?
C79 C84 1.407(5) . ?
C80 C81 1.392(5) . ?
C80 C85 1.529(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.392(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(6) . ?
C84 C90 1.527(11) . ?
C84 C90A 1.541(18) . ?
C85 H85 1.0000 . ?
C85 C86 1.542(5) . ?
C85 C88 1.544(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.520(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.521(6) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.564(8) . ?
C39 C42 1.512(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.525(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.510(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C64 C65 1.406(7) . ?
C64 C69 1.528(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(6) . ?
C68 C74 1.533(7) . ?
C69 H69 1.0000 . ?
C69 C70 1.556(8) . ?
C69 C72 1.525(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.508(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.530(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C75 1.537(12) . ?
C74 C77 1.539(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.525(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.525(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C90 H90 1.0000 . ?
C90 C91 1.535(12) . ?
C90 C93 1.537(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.533(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.511(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C39A H39A 1.0000 . ?
C39A C40A 1.54(2) . ?
C39A C42A 1.53(2) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.53(2) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.55(2) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C64A C65A 1.42(2) . ?
C64A C69A 1.53(3) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.378(12) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.375(12) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.40(2) . ?
C68A C74A 1.58(4) . ?
C69A H69A 1.0000 . ?
C69A C70A 1.541(18) . ?
C69A C72A 1.550(19) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71A 1.61(4) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.55(3) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74A 1.0000 . ?
C74A C75A 1.528(19) . ?
C74A C77A 1.538(19) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.51(6) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.55(4) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C90A H90A 1.0000 . ?
C90A C91A 1.532(17) . ?
C90A C93A 1.554(17) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.514(15) . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C93A C94A 1.527(15) . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 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
N3 Ca1 N4 78.22(11) . . ?
N3 Ca1 C45 143.98(10) . . ?
N3 Ca1 C46 164.41(12) . . ?
N3 Ca1 C47 140.34(13) . . ?
N3 Ca1 C48 114.37(12) . . ?
N3 Ca1 C49 104.78(11) . . ?
N3 Ca1 C50 117.57(11) . . ?
N4 Ca1 C45 136.64(11) . . ?
N4 Ca1 C46 114.43(11) . . ?
N4 Ca1 C47 108.81(12) . . ?
N4 Ca1 C48 124.77(12) . . ?
N4 Ca1 C49 153.45(12) . . ?
N4 Ca1 C50 164.21(11) . . ?
C46 Ca1 C45 27.52(11) . . ?
C46 Ca1 C50 50.06(11) . . ?
C47 Ca1 C45 50.13(11) . . ?
C47 Ca1 C46 29.24(12) . . ?
C47 Ca1 C49 52.19(12) . . ?
C47 Ca1 C50 59.67(11) . . ?
C48 Ca1 C45 58.58(11) . . ?
C48 Ca1 C46 51.42(12) . . ?
C48 Ca1 C47 29.37(13) . . ?
C48 Ca1 C49 29.64(13) . . ?
C48 Ca1 C50 50.96(11) . . ?
C49 Ca1 C45 49.90(11) . . ?
C49 Ca1 C46 59.76(12) . . ?
C49 Ca1 C50 28.32(11) . . ?
C50 Ca1 C45 27.94(10) . . ?
N1 Mg1 C44 144.88(14) . . ?
N1 Mg1 C45 118.86(12) . . ?
N1 Mg1 C50 105.50(12) . . ?
N1 Mg1 C51 111.13(13) . . ?
N1 Mg1 C52 139.79(12) . . ?
N1 Mg1 C57 165.21(12) . . ?
N2 Mg1 N1 93.04(13) . . ?
N2 Mg1 C44 109.13(13) . . ?
N2 Mg1 C45 138.09(13) . . ?
N2 Mg1 C50 161.46(13) . . ?
N2 Mg1 C51 140.51(14) . . ?
N2 Mg1 C52 113.04(12) . . ?
N2 Mg1 C57 101.29(12) . . ?
C44 Mg1 C45 30.25(11) . . ?
C44 Mg1 C50 54.82(11) . . ?
C44 Mg1 C52 54.91(12) . . ?
C44 Mg1 C57 31.22(13) . . ?
C50 Mg1 C45 29.39(11) . . ?
C50 Mg1 C52 51.57(11) . . ?
C50 Mg1 C57 60.20(11) . . ?
C51 Mg1 C44 68.11(13) . . ?
C51 Mg1 C45 54.57(12) . . ?
C51 Mg1 C50 30.66(12) . . ?
C51 Mg1 C52 31.35(12) . . ?
C51 Mg1 C57 54.86(12) . . ?
C52 Mg1 C45 59.81(11) . . ?
C52 Mg1 C57 28.88(11) . . ?
C57 Mg1 C45 50.85(11) . . ?
C1 N1 Mg1 122.6(3) . . ?
C1 N1 C12 124.7(3) . . ?
C12 N1 Mg1 112.5(2) . . ?
C3 N2 Mg1 124.1(3) . . ?
C3 N2 C28 123.7(3) . . ?
C28 N2 Mg1 112.0(2) . . ?
C59 N3 Ca1 132.2(2) . . ?
C59 N3 C63 121.0(3) . . ?
C63 N3 Ca1 106.1(2) . . ?
C61 N4 Ca1 130.6(2) . . ?
C61 N4 C79 118.6(3) . . ?
C79 N4 Ca1 110.8(2) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 C4 127.0(3) . . ?
C2 C1 C4 110.1(3) . . ?
C1 C2 H2 112.1 . . ?
C3 C2 C1 135.8(4) . . ?
C3 C2 H2 112.1 . . ?
N2 C3 C2 121.5(3) . . ?
N2 C3 C8 127.2(3) . . ?
C2 C3 C8 111.3(3) . . ?
C5 C4 C1 117.4(3) . . ?
C5 C4 C6 107.7(4) . . ?
C5 C4 C7 105.7(4) . . ?
C6 C4 C1 108.9(4) . . ?
C6 C4 C7 107.0(4) . . ?
C7 C4 C1 109.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 109.1(3) . . ?
C10 C8 C3 109.3(4) . . ?
C10 C8 C9 107.0(4) . . ?
C11 C8 C3 118.6(3) . . ?
C11 C8 C9 105.7(4) . . ?
C11 C8 C10 106.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 120.1(4) . . ?
C13 C12 C17 120.2(4) . . ?
C17 C12 N1 119.5(4) . . ?
C12 C13 C18 122.6(4) . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C18 119.1(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C23 120.9(4) . . ?
C16 C17 C12 118.5(4) . . ?
C16 C17 C23 120.6(4) . . ?
C13 C18 H18 106.9 . . ?
C13 C18 C19 111.9(4) . . ?
C13 C18 C21 113.4(4) . . ?
C19 C18 H18 106.9 . . ?
C19 C18 C21 110.5(4) . . ?
C21 C18 H18 106.9 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C18 C19 C20 115.0(4) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C18 113.4(4) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23 107.1 . . ?
C17 C23 C24 115.0(4) . . ?
C17 C23 C26 111.2(4) . . ?
C24 C23 H23 107.1 . . ?
C26 C23 H23 107.1 . . ?
C26 C23 C24 108.8(4) . . ?
C23 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 C23 116.4(4) . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C23 113.1(4) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 119.6(4) . . ?
C29 C28 C33 121.7(4) . . ?
C33 C28 N2 118.5(4) . . ?
C28 C29 C34 123.0(4) . . ?
C30 C29 C28 117.6(4) . . ?
C30 C29 C34 119.5(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(5) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C39 120.6(4) . . ?
C28 C33 C39A 121.3(14) . . ?
C32 C33 C28 117.3(5) . . ?
C32 C33 C39 122.0(5) . . ?
C32 C33 C39A 119.8(14) . . ?
C29 C34 H34 106.5 . . ?
C29 C34 C35 112.6(4) . . ?
C29 C34 C37 113.2(4) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C37 111.0(4) . . ?
C37 C34 H34 106.5 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.0(4) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 108.4 . . ?
C34 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 C34 115.7(4) . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Mg1 C44 H44 128(3) . . ?
C45 C44 Mg1 92.0(2) . . ?
C45 C44 H44 114(3) . . ?
C45 C44 C57 114.3(3) . . ?
C57 C44 Mg1 90.2(2) . . ?
C57 C44 H44 115(3) . . ?
Mg1 C45 Ca1 146.45(14) . . ?
C44 C45 Ca1 131.9(3) . . ?
C44 C45 Mg1 57.80(19) . . ?
C46 C45 Ca1 68.5(2) . . ?
C46 C45 Mg1 137.8(3) . . ?
C46 C45 C44 125.4(4) . . ?
C46 C45 C50 118.9(3) . . ?
C50 C45 Ca1 74.1(2) . . ?
C50 C45 Mg1 73.8(2) . . ?
C50 C45 C44 115.5(3) . . ?
Ca1 C46 H46 125(3) . . ?
C45 C46 Ca1 84.0(2) . . ?
C45 C46 H46 115(3) . . ?
C45 C46 C47 121.7(4) . . ?
C47 C46 Ca1 72.4(2) . . ?
C47 C46 H46 122(3) . . ?
Ca1 C47 H47 115(3) . . ?
C46 C47 Ca1 78.4(2) . . ?
C46 C47 H47 122(3) . . ?
C48 C47 Ca1 74.5(2) . . ?
C48 C47 C46 119.0(4) . . ?
C48 C47 H47 119(3) . . ?
Ca1 C48 H48 117(3) . . ?
C47 C48 Ca1 76.1(2) . . ?
C47 C48 H48 122(3) . . ?
C47 C48 C49 120.8(4) . . ?
C49 C48 Ca1 77.3(2) . . ?
C49 C48 H48 117(3) . . ?
Ca1 C49 H49 119(3) . . ?
C48 C49 Ca1 73.1(2) . . ?
C48 C49 H49 121(3) . . ?
C48 C49 C50 120.9(4) . . ?
C50 C49 Ca1 83.2(2) . . ?
C50 C49 H49 118(3) . . ?
Mg1 C50 Ca1 153.05(14) . . ?
C45 C50 Ca1 78.0(2) . . ?
C45 C50 Mg1 76.8(2) . . ?
C49 C50 Ca1 68.5(2) . . ?
C49 C50 Mg1 133.2(3) . . ?
C49 C50 C45 118.0(4) . . ?
C49 C50 C51 126.3(4) . . ?
C51 C50 Ca1 128.6(3) . . ?
C51 C50 Mg1 57.07(19) . . ?
C51 C50 C45 115.5(3) . . ?
Mg1 C51 H51 124(3) . . ?
C50 C51 Mg1 92.3(2) . . ?
C50 C51 H51 118(3) . . ?
C50 C51 C52 115.1(3) . . ?
C52 C51 Mg1 91.6(2) . . ?
C52 C51 H51 113(3) . . ?
C51 C52 Mg1 57.05(19) . . ?
C53 C52 Mg1 135.7(3) . . ?
C53 C52 C51 125.5(4) . . ?
C53 C52 C57 119.1(4) . . ?
C57 C52 Mg1 76.2(2) . . ?
C57 C52 C51 115.4(3) . . ?
C52 C53 H53 117(3) . . ?
C52 C53 C54 120.7(4) . . ?
C54 C53 H53 122(3) . . ?
C53 C54 H54 119(4) . . ?
C55 C54 C53 119.6(4) . . ?
C55 C54 H54 121(3) . . ?
C54 C55 H55 121(3) . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119(3) . . ?
C55 C56 H56 127(5) . . ?
C55 C56 C57 120.7(4) . . ?
C57 C56 H56 113(5) . . ?
C44 C57 Mg1 58.58(19) . . ?
C52 C57 Mg1 74.9(2) . . ?
C52 C57 C44 115.9(3) . . ?
C56 C57 Mg1 137.9(3) . . ?
C56 C57 C44 124.6(4) . . ?
C56 C57 C52 119.5(4) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N3 C59 C58 122.0(3) . . ?
N3 C59 C60 123.5(3) . . ?
C60 C59 C58 114.6(3) . . ?
C59 C60 H60 115.1 . . ?
C61 C60 C59 129.8(4) . . ?
C61 C60 H60 115.1 . . ?
N4 C61 C60 124.6(3) . . ?
N4 C61 C62 120.1(4) . . ?
C60 C61 C62 115.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N3 119.9(4) . . ?
C64 C63 C68 121.7(4) . . ?
C68 C63 N3 118.2(3) . . ?
C64A C63 N3 122.9(10) . . ?
C68A C63 N3 117.5(9) . . ?
C68A C63 C64A 119.5(13) . . ?
C80 C79 N4 119.2(3) . . ?
C84 C79 N4 120.0(3) . . ?
C84 C79 C80 120.7(3) . . ?
C79 C80 C85 119.8(3) . . ?
C81 C80 C79 118.2(3) . . ?
C81 C80 C85 122.0(3) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 C80 121.3(4) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.1(4) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 120.9(4) . . ?
C84 C83 H83 119.5 . . ?
C79 C84 C90 122.0(7) . . ?
C79 C84 C90A 119.0(10) . . ?
C83 C84 C79 118.8(4) . . ?
C83 C84 C90 119.2(7) . . ?
C83 C84 C90A 121.2(11) . . ?
C80 C85 H85 106.4 . . ?
C80 C85 C86 113.7(3) . . ?
C80 C85 C88 112.4(3) . . ?
C86 C85 H85 106.4 . . ?
C86 C85 C88 111.1(3) . . ?
C88 C85 H85 106.4 . . ?
C85 C86 H86A 108.7 . . ?
C85 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
C87 C86 C85 114.1(3) . . ?
C87 C86 H86A 108.7 . . ?
C87 C86 H86B 108.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 108.6 . . ?
C85 C88 H88B 108.6 . . ?
H88A C88 H88B 107.5 . . ?
C89 C88 C85 114.8(3) . . ?
C89 C88 H88A 108.6 . . ?
C89 C88 H88B 108.6 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C33 C39 H39 105.9 . . ?
C33 C39 C40 114.2(6) . . ?
C40 C39 H39 105.9 . . ?
C42 C39 C33 117.3(5) . . ?
C42 C39 H39 105.9 . . ?
C42 C39 C40 106.7(5) . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 116.0(6) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.7 . . ?
C39 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C39 110.0(5) . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C63 C64 C65 117.7(5) . . ?
C63 C64 C69 121.1(4) . . ?
C65 C64 C69 121.2(5) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.1(6) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 119.7 . . ?
C65 C66 C67 120.6(6) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 121.0(5) . . ?
C68 C67 H67 119.5 . . ?
C63 C68 C74 125.4(4) . . ?
C67 C68 C63 117.7(4) . . ?
C67 C68 C74 116.4(4) . . ?
C64 C69 H69 106.4 . . ?
C64 C69 C70 115.1(4) . . ?
C70 C69 H69 106.4 . . ?
C72 C69 C64 111.3(5) . . ?
C72 C69 H69 106.4 . . ?
C72 C69 C70 110.6(5) . . ?
C69 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 C69 113.7(6) . . ?
C71 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 108.2 . . ?
C69 C72 H72B 108.2 . . ?
C69 C72 C73 116.4(5) . . ?
H72A C72 H72B 107.3 . . ?
C73 C72 H72A 108.2 . . ?
C73 C72 H72B 108.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C74 H74 105.7 . . ?
C68 C74 C75 117.6(6) . . ?
C68 C74 C77 111.1(4) . . ?
C75 C74 H74 105.7 . . ?
C75 C74 C77 110.1(5) . . ?
C77 C74 H74 105.7 . . ?
C74 C75 H75A 108.8 . . ?
C74 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C74 113.6(9) . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 108.9 . . ?
C74 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 C74 113.3(5) . . ?
C78 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C90 H90 106.2 . . ?
C84 C90 C91 114.8(8) . . ?
C84 C90 C93 108.6(9) . . ?
C91 C90 H90 106.2 . . ?
C91 C90 C93 114.1(9) . . ?
C93 C90 H90 106.2 . . ?
C90 C91 H91A 107.9 . . ?
C90 C91 H91B 107.9 . . ?
H91A C91 H91B 107.2 . . ?
C92 C91 C90 117.4(8) . . ?
C92 C91 H91A 107.9 . . ?
C92 C91 H91B 107.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.2 . . ?
C90 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C94 C93 C90 112.2(7) . . ?
C94 C93 H93A 109.2 . . ?
C94 C93 H93B 109.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C33 C39A H39A 113.8 . . ?
C33 C39A C40A 98.5(18) . . ?
C33 C39A C42A 104(3) . . ?
C40A C39A H39A 113.8 . . ?
C42A C39A H39A 113.8 . . ?
C42A C39A C40A 112(2) . . ?
C39A C40A H40C 111.4 . . ?
C39A C40A H40D 111.4 . . ?
H40C C40A H40D 109.2 . . ?
C41A C40A C39A 102(2) . . ?
C41A C40A H40C 111.4 . . ?
C41A C40A H40D 111.4 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42C 106.3 . . ?
C39A C42A H42D 106.3 . . ?
C39A C42A C43A 124(3) . . ?
H42C C42A H42D 106.4 . . ?
C43A C42A H42C 106.3 . . ?
C43A C42A H42D 106.3 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C63 C64A C65A 118(2) . . ?
C63 C64A C69A 123.7(16) . . ?
C65A C64A C69A 118.3(19) . . ?
C64A C65A H65A 118.5 . . ?
C66A C65A C64A 123(3) . . ?
C66A C65A H65A 118.5 . . ?
C65A C66A H66A 121.4 . . ?
C67A C66A C65A 117(3) . . ?
C67A C66A H66A 121.4 . . ?
C66A C67A H67A 118.9 . . ?
C66A C67A C68A 122(3) . . ?
C68A C67A H67A 118.9 . . ?
C63 C68A C67A 120.2(19) . . ?
C63 C68A C74A 119.7(16) . . ?
C67A C68A C74A 120.1(18) . . ?
C64A C69A H69A 106.0 . . ?
C64A C69A C70A 113(2) . . ?
C64A C69A C72A 114.3(18) . . ?
C70A C69A H69A 106.0 . . ?
C70A C69A C72A 110.9(19) . . ?
C72A C69A H69A 106.0 . . ?
C69A C70A H70C 110.0 . . ?
C69A C70A H70D 110.0 . . ?
C69A C70A C71A 109(2) . . ?
H70C C70A H70D 108.3 . . ?
C71A C70A H70C 110.0 . . ?
C71A C70A H70D 110.0 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69A C72A H72C 108.4 . . ?
C69A C72A H72D 108.4 . . ?
C69A C72A C73A 116(2) . . ?
H72C C72A H72D 107.4 . . ?
C73A C72A H72C 108.4 . . ?
C73A C72A H72D 108.4 . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C68A C74A H74A 108.2 . . ?
C75A C74A C68A 113(2) . . ?
C75A C74A H74A 108.2 . . ?
C75A C74A C77A 110(2) . . ?
C77A C74A C68A 109(2) . . ?
C77A C74A H74A 108.2 . . ?
C74A C75A H75C 109.5 . . ?
C74A C75A H75D 109.5 . . ?
H75C C75A H75D 108.1 . . ?
C76A C75A C74A 111(3) . . ?
C76A C75A H75C 109.5 . . ?
C76A C75A H75D 109.5 . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C74A C77A H77C 107.6 . . ?
C74A C77A H77D 107.6 . . ?
C74A C77A C78A 119(2) . . ?
H77C C77A H77D 107.0 . . ?
C78A C77A H77C 107.6 . . ?
C78A C77A H77D 107.6 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C84 C90A H90A 105.5 . . ?
C84 C90A C93A 115.8(14) . . ?
C91A C90A C84 114.4(15) . . ?
C91A C90A H90A 105.5 . . ?
C91A C90A C93A 109.2(14) . . ?
C93A C90A H90A 105.5 . . ?
C90A C91A H91C 108.9 . . ?
C90A C91A H91D 108.9 . . ?
H91C C91A H91D 107.7 . . ?
C92A C91A C90A 113.5(12) . . ?
C92A C91A H91C 108.9 . . ?
C92A C91A H91D 108.9 . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C90A C93A H93C 107.8 . . ?
C90A C93A H93D 107.8 . . ?
H93C C93A H93D 107.2 . . ?
C94A C93A C90A 117.9(12) . . ?
C94A C93A H93C 107.8 . . ?
C94A C93A H93D 107.8 . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 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 N3 C59 C58 174.9(3) . . . . ?
Ca1 N3 C59 C60 -4.7(6) . . . . ?
Ca1 N3 C63 C64 105.9(4) . . . . ?
Ca1 N3 C63 C68 -69.0(4) . . . . ?
Ca1 N3 C63 C64A 78.1(15) . . . . ?
Ca1 N3 C63 C68A -97.6(15) . . . . ?
Ca1 N4 C61 C60 9.0(6) . . . . ?
Ca1 N4 C61 C62 -169.3(3) . . . . ?
Ca1 N4 C79 C80 -102.4(3) . . . . ?
Ca1 N4 C79 C84 74.6(4) . . . . ?
Ca1 C45 C46 C47 64.9(4) . . . . ?
Ca1 C45 C50 Mg1 170.31(11) . . . . ?
Ca1 C45 C50 C49 -57.5(3) . . . . ?
Ca1 C45 C50 C51 127.2(3) . . . . ?
Ca1 C46 C47 C48 64.8(3) . . . . ?
Ca1 C47 C48 C49 65.7(4) . . . . ?
Ca1 C48 C49 C50 71.0(3) . . . . ?
Ca1 C49 C50 Mg1 160.8(3) . . . . ?
Ca1 C49 C50 C45 62.4(3) . . . . ?
Ca1 C49 C50 C51 -122.8(4) . . . . ?
Ca1 C50 C51 Mg1 147.3(2) . . . . ?
Ca1 C50 C51 C52 54.5(4) . . . . ?
Mg1 N1 C1 C2 -1.7(6) . . . . ?
Mg1 N1 C1 C4 178.8(3) . . . . ?
Mg1 N1 C12 C13 81.3(4) . . . . ?
Mg1 N1 C12 C17 -93.3(4) . . . . ?
Mg1 N2 C3 C2 -1.7(5) . . . . ?
Mg1 N2 C3 C8 177.9(3) . . . . ?
Mg1 N2 C28 C29 82.6(4) . . . . ?
Mg1 N2 C28 C33 -93.1(4) . . . . ?
Mg1 C44 C45 Ca1 -139.3(2) . . . . ?
Mg1 C44 C45 C46 128.7(4) . . . . ?
Mg1 C44 C45 C50 -48.2(3) . . . . ?
Mg1 C44 C57 C52 50.6(3) . . . . ?
Mg1 C44 C57 C56 -129.4(4) . . . . ?
Mg1 C45 C46 Ca1 -154.0(3) . . . . ?
Mg1 C45 C46 C47 -89.1(5) . . . . ?
Mg1 C45 C50 Ca1 -170.31(11) . . . . ?
Mg1 C45 C50 C49 132.2(3) . . . . ?
Mg1 C45 C50 C51 -43.1(3) . . . . ?
Mg1 C50 C51 C52 -92.8(3) . . . . ?
Mg1 C51 C52 C53 125.8(4) . . . . ?
Mg1 C51 C52 C57 -51.5(3) . . . . ?
Mg1 C52 C53 C54 -99.2(5) . . . . ?
Mg1 C52 C57 C44 -43.1(3) . . . . ?
Mg1 C52 C57 C56 136.9(3) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
N1 C1 C4 C5 3.2(7) . . . . ?
N1 C1 C4 C6 -119.4(5) . . . . ?
N1 C1 C4 C7 123.8(4) . . . . ?
N1 C12 C13 C14 -177.2(4) . . . . ?
N1 C12 C13 C18 4.1(6) . . . . ?
N1 C12 C17 C16 175.8(4) . . . . ?
N1 C12 C17 C23 -4.9(6) . . . . ?
N2 C3 C8 C9 121.7(4) . . . . ?
N2 C3 C8 C10 -121.5(4) . . . . ?
N2 C3 C8 C11 0.8(6) . . . . ?
N2 C28 C29 C30 179.9(3) . . . . ?
N2 C28 C29 C34 -0.6(6) . . . . ?
N2 C28 C33 C32 178.1(4) . . . . ?
N2 C28 C33 C39 -6.1(6) . . . . ?
N2 C28 C33 C39A -16.3(17) . . . . ?
N3 C59 C60 C61 -3.2(7) . . . . ?
N3 C63 C64 C65 -172.3(5) . . . . ?
N3 C63 C64 C69 6.4(7) . . . . ?
N3 C63 C68 C67 170.5(4) . . . . ?
N3 C63 C68 C74 -17.9(7) . . . . ?
N3 C63 C64A C65A -175.1(18) . . . . ?
N3 C63 C64A C69A 13(3) . . . . ?
N3 C63 C68A C67A 173(2) . . . . ?
N3 C63 C68A C74A -6(3) . . . . ?
N4 C79 C80 C81 174.5(3) . . . . ?
N4 C79 C80 C85 -6.7(5) . . . . ?
N4 C79 C84 C83 -176.4(3) . . . . ?
N4 C79 C84 C90 2.4(7) . . . . ?
N4 C79 C84 C90A 14.9(11) . . . . ?
C1 N1 C12 C13 -102.7(5) . . . . ?
C1 N1 C12 C17 82.6(5) . . . . ?
C1 C2 C3 N2 1.1(8) . . . . ?
C1 C2 C3 C8 -178.6(5) . . . . ?
C2 C1 C4 C5 -176.4(4) . . . . ?
C2 C1 C4 C6 61.0(5) . . . . ?
C2 C1 C4 C7 -55.8(5) . . . . ?
C2 C3 C8 C9 -58.6(5) . . . . ?
C2 C3 C8 C10 58.1(4) . . . . ?
C2 C3 C8 C11 -179.6(4) . . . . ?
C3 N2 C28 C29 -103.1(4) . . . . ?
C3 N2 C28 C33 81.2(5) . . . . ?
C4 C1 C2 C3 -179.5(5) . . . . ?
C12 N1 C1 C2 -177.2(4) . . . . ?
C12 N1 C1 C4 3.2(6) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C12 C13 C18 C19 83.4(5) . . . . ?
C12 C13 C18 C21 -150.8(4) . . . . ?
C12 C17 C23 C24 -154.9(4) . . . . ?
C12 C17 C23 C26 80.8(5) . . . . ?
C13 C12 C17 C16 1.2(6) . . . . ?
C13 C12 C17 C23 -179.6(4) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C13 C18 C19 C20 63.1(5) . . . . ?
C13 C18 C21 C22 165.5(4) . . . . ?
C14 C13 C18 C19 -95.4(5) . . . . ?
C14 C13 C18 C21 30.5(5) . . . . ?
C14 C15 C16 C17 -1.8(7) . . . . ?
C15 C16 C17 C12 1.0(7) . . . . ?
C15 C16 C17 C23 -178.2(4) . . . . ?
C16 C17 C23 C24 24.3(6) . . . . ?
C16 C17 C23 C26 -100.0(5) . . . . ?
C17 C12 C13 C14 -2.5(6) . . . . ?
C17 C12 C13 C18 178.7(4) . . . . ?
C17 C23 C24 C25 61.2(7) . . . . ?
C17 C23 C26 C27 -161.4(4) . . . . ?
C18 C13 C14 C15 -179.4(4) . . . . ?
C19 C18 C21 C22 -67.9(6) . . . . ?
C21 C18 C19 C20 -64.3(6) . . . . ?
C24 C23 C26 C27 70.9(6) . . . . ?
C26 C23 C24 C25 -173.2(5) . . . . ?
C28 N2 C3 C2 -175.2(4) . . . . ?
C28 N2 C3 C8 4.3(6) . . . . ?
C28 C29 C30 C31 3.1(6) . . . . ?
C28 C29 C34 C35 -154.7(4) . . . . ?
C28 C29 C34 C37 78.5(5) . . . . ?
C28 C33 C39 C40 -163.7(5) . . . . ?
C28 C33 C39 C42 70.4(7) . . . . ?
C28 C33 C39A C40A -148.1(14) . . . . ?
C28 C33 C39A C42A 97(2) . . . . ?
C29 C28 C33 C32 2.5(6) . . . . ?
C29 C28 C33 C39 178.3(4) . . . . ?
C29 C28 C33 C39A 168.1(16) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C29 C34 C35 C36 165.1(4) . . . . ?
C29 C34 C37 C38 66.8(5) . . . . ?
C30 C29 C34 C35 24.7(5) . . . . ?
C30 C29 C34 C37 -102.1(4) . . . . ?
C30 C31 C32 C33 -2.5(7) . . . . ?
C31 C32 C33 C28 1.0(7) . . . . ?
C31 C32 C33 C39 -174.7(5) . . . . ?
C31 C32 C33 C39A -164.8(17) . . . . ?
C32 C33 C39 C40 11.9(7) . . . . ?
C32 C33 C39 C42 -114.0(6) . . . . ?
C32 C33 C39A C40A 17(3) . . . . ?
C32 C33 C39A C42A -97.8(19) . . . . ?
C33 C28 C29 C30 -4.5(6) . . . . ?
C33 C28 C29 C34 174.9(4) . . . . ?
C33 C39 C40 C41 67.4(8) . . . . ?
C33 C39 C42 C43 -145.1(6) . . . . ?
C33 C39A C40A C41A 173(3) . . . . ?
C33 C39A C42A C43A 93(4) . . . . ?
C34 C29 C30 C31 -176.4(4) . . . . ?
C35 C34 C37 C38 -60.9(6) . . . . ?
C37 C34 C35 C36 -66.9(5) . . . . ?
C44 C45 C46 Ca1 126.9(4) . . . . ?
C44 C45 C46 C47 -168.2(4) . . . . ?
C44 C45 C50 Ca1 -129.3(3) . . . . ?
C44 C45 C50 Mg1 41.0(3) . . . . ?
C44 C45 C50 C49 173.3(3) . . . . ?
C44 C45 C50 C51 -2.1(5) . . . . ?
C45 C44 C57 Mg1 -92.2(3) . . . . ?
C45 C44 C57 C52 -41.6(5) . . . . ?
C45 C44 C57 C56 138.4(4) . . . . ?
C45 C46 C47 Ca1 -70.9(4) . . . . ?
C45 C46 C47 C48 -6.2(6) . . . . ?
C45 C50 C51 Mg1 52.4(3) . . . . ?
C45 C50 C51 C52 -40.4(5) . . . . ?
C46 C45 C50 Ca1 53.6(3) . . . . ?
C46 C45 C50 Mg1 -136.1(3) . . . . ?
C46 C45 C50 C49 -3.8(5) . . . . ?
C46 C45 C50 C51 -179.2(3) . . . . ?
C46 C47 C48 Ca1 -66.9(4) . . . . ?
C46 C47 C48 C49 -1.1(6) . . . . ?
C47 C48 C49 Ca1 -65.2(4) . . . . ?
C47 C48 C49 C50 5.8(6) . . . . ?
C48 C49 C50 Ca1 -65.6(3) . . . . ?
C48 C49 C50 Mg1 95.2(4) . . . . ?
C48 C49 C50 C45 -3.2(6) . . . . ?
C48 C49 C50 C51 171.6(4) . . . . ?
C49 C50 C51 Mg1 -122.4(4) . . . . ?
C49 C50 C51 C52 144.7(4) . . . . ?
C50 C45 C46 Ca1 -56.3(3) . . . . ?
C50 C45 C46 C47 8.6(6) . . . . ?
C50 C51 C52 Mg1 93.3(3) . . . . ?
C50 C51 C52 C53 -141.0(4) . . . . ?
C50 C51 C52 C57 41.7(5) . . . . ?
C51 C52 C53 C54 -176.1(4) . . . . ?
C51 C52 C57 Mg1 42.6(3) . . . . ?
C51 C52 C57 C44 -0.5(5) . . . . ?
C51 C52 C57 C56 179.5(3) . . . . ?
C52 C53 C54 C55 -3.4(7) . . . . ?
C53 C52 C57 Mg1 -134.9(3) . . . . ?
C53 C52 C57 C44 -178.0(3) . . . . ?
C53 C52 C57 C56 2.0(5) . . . . ?
C53 C54 C55 C56 2.5(8) . . . . ?
C54 C55 C56 C57 0.6(7) . . . . ?
C55 C56 C57 Mg1 97.5(5) . . . . ?
C55 C56 C57 C44 177.1(4) . . . . ?
C55 C56 C57 C52 -2.9(6) . . . . ?
C57 C44 C45 Ca1 -48.2(5) . . . . ?
C57 C44 C45 Mg1 91.1(3) . . . . ?
C57 C44 C45 C46 -140.2(4) . . . . ?
C57 C44 C45 C50 42.9(5) . . . . ?
C57 C52 C53 C54 1.1(6) . . . . ?
C58 C59 C60 C61 177.2(4) . . . . ?
C59 N3 C63 C64 -82.4(5) . . . . ?
C59 N3 C63 C68 102.7(5) . . . . ?
C59 N3 C63 C64A -110.2(15) . . . . ?
C59 N3 C63 C68A 74.1(16) . . . . ?
C59 C60 C61 N4 0.8(7) . . . . ?
C59 C60 C61 C62 179.2(4) . . . . ?
C61 N4 C79 C80 80.0(5) . . . . ?
C61 N4 C79 C84 -103.0(4) . . . . ?
C63 N3 C59 C58 5.7(6) . . . . ?
C63 N3 C59 C60 -173.9(4) . . . . ?
C63 C64 C65 C66 1.6(9) . . . . ?
C63 C64 C69 C70 143.5(6) . . . . ?
C63 C64 C69 C72 -89.7(6) . . . . ?
C63 C68 C74 C75 58.6(8) . . . . ?
C63 C68 C74 C77 -69.5(6) . . . . ?
C63 C64A C65A C66A -1(5) . . . . ?
C63 C64A C69A C70A 70(3) . . . . ?
C63 C64A C69A C72A -162(2) . . . . ?
C63 C68A C74A C75A 101(3) . . . . ?
C63 C68A C74A C77A -136(3) . . . . ?
C79 N4 C61 C60 -173.9(4) . . . . ?
C79 N4 C61 C62 7.8(6) . . . . ?
C79 C80 C81 C82 1.8(6) . . . . ?
C79 C80 C85 C86 -152.5(3) . . . . ?
C79 C80 C85 C88 80.3(4) . . . . ?
C79 C84 C90 C91 -109.7(10) . . . . ?
C79 C84 C90 C93 121.2(9) . . . . ?
C79 C84 C90A C91A -156.1(13) . . . . ?
C79 C84 C90A C93A 75(2) . . . . ?
C80 C79 C84 C83 0.6(6) . . . . ?
C80 C79 C84 C90 179.3(6) . . . . ?
C80 C79 C84 C90A -168.1(10) . . . . ?
C80 C81 C82 C83 0.9(6) . . . . ?
C80 C85 C86 C87 65.2(5) . . . . ?
C80 C85 C88 C89 74.7(4) . . . . ?
C81 C80 C85 C86 26.2(5) . . . . ?
C81 C80 C85 C88 -101.0(4) . . . . ?
C81 C82 C83 C84 -2.8(6) . . . . ?
C82 C83 C84 C79 2.1(6) . . . . ?
C82 C83 C84 C90 -176.7(6) . . . . ?
C82 C83 C84 C90A 170.5(9) . . . . ?
C83 C84 C90 C91 69.1(12) . . . . ?
C83 C84 C90 C93 -60.1(10) . . . . ?
C83 C84 C90A C91A 36(2) . . . . ?
C83 C84 C90A C93A -92.9(17) . . . . ?
C84 C79 C80 C81 -2.5(5) . . . . ?
C84 C79 C80 C85 176.3(3) . . . . ?
C84 C90 C91 C92 -64.7(13) . . . . ?
C84 C90 C93 C94 -166.4(9) . . . . ?
C84 C90A C91A C92A 56(2) . . . . ?
C84 C90A C93A C94A -174.0(17) . . . . ?
C85 C80 C81 C82 -176.9(4) . . . . ?
C86 C85 C88 C89 -53.9(4) . . . . ?
C88 C85 C86 C87 -166.9(3) . . . . ?
C40 C39 C42 C43 85.4(7) . . . . ?
C42 C39 C40 C41 -161.4(6) . . . . ?
C64 C63 C68 C67 -4.3(7) . . . . ?
C64 C63 C68 C74 167.3(5) . . . . ?
C64 C65 C66 C67 -3.5(11) . . . . ?
C64 C69 C70 C71 -65.8(7) . . . . ?
C64 C69 C72 C73 -69.5(6) . . . . ?
C65 C64 C69 C70 -37.8(8) . . . . ?
C65 C64 C69 C72 89.0(6) . . . . ?
C65 C66 C67 C68 1.4(11) . . . . ?
C66 C67 C68 C63 2.4(9) . . . . ?
C66 C67 C68 C74 -170.0(6) . . . . ?
C67 C68 C74 C75 -129.7(6) . . . . ?
C67 C68 C74 C77 102.2(5) . . . . ?
C68 C63 C64 C65 2.3(8) . . . . ?
C68 C63 C64 C69 -179.0(5) . . . . ?
C68 C74 C75 C76 167.9(6) . . . . ?
C68 C74 C77 C78 -54.2(6) . . . . ?
C69 C64 C65 C66 -177.1(7) . . . . ?
C70 C69 C72 C73 59.8(7) . . . . ?
C72 C69 C70 C71 167.1(5) . . . . ?
C75 C74 C77 C78 173.7(7) . . . . ?
C77 C74 C75 C76 -63.5(8) . . . . ?
C91 C90 C93 C94 64.1(14) . . . . ?
C93 C90 C91 C92 61.7(12) . . . . ?
C40A C39A C42A C43A -12(5) . . . . ?
C42A C39A C40A C41A -78(3) . . . . ?
C64A C63 C68A C67A -3(4) . . . . ?
C64A C63 C68A C74A 178(2) . . . . ?
C64A C65A C66A C67A 5(6) . . . . ?
C64A C69A C70A C71A 53(3) . . . . ?
C64A C69A C72A C73A 167(2) . . . . ?
C65A C64A C69A C70A -102(3) . . . . ?
C65A C64A C69A C72A 26(3) . . . . ?
C65A C66A C67A C68A -8(6) . . . . ?
C66A C67A C68A C63 7(5) . . . . ?
C66A C67A C68A C74A -174(3) . . . . ?
C67A C68A C74A C75A -78(3) . . . . ?
C67A C68A C74A C77A 45(3) . . . . ?
C68A C63 C64A C65A 0(3) . . . . ?
C68A C63 C64A C69A -171(2) . . . . ?
C68A C74A C75A C76A -60(3) . . . . ?
C68A C74A C77A C78A 54(3) . . . . ?
C69A C64A C65A C66A 171(3) . . . . ?
C70A C69A C72A C73A -64(3) . . . . ?
C72A C69A C70A C71A -77(3) . . . . ?
C75A C74A C77A C78A 179(2) . . . . ?
C77A C74A C75A C76A 178(3) . . . . ?
C91A C90A C93A C94A 55(2) . . . . ?
C93A C90A C91A C92A -172.7(16) . . . . ?

_olex2_date_sample_data_collection 2021-07-28
_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 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# 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_hasj210311a
_database_code_depnum_ccdc_archive 'CCDC 2240709'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92.85 H135.30 Ca2 N4'
_chemical_formula_weight         1387.65

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.9193(6)
_cell_length_b                   12.7914(2)
_cell_length_c                   27.3845(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7696(12)
_cell_angle_gamma                90
_cell_volume                     16589.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             6083
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.530
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64408
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         72.910
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16214
_reflns_number_gt                14300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+15.8130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16214
_refine_ls_number_parameters     1097
_refine_ls_number_restraints     1121
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.63523(2) 0.25231(2) 0.69712(2) 0.02054(7) Uani 1 1 d . . . . .
Ca2 Ca 0.63885(2) 0.14982(2) 0.85917(2) 0.02389(7) Uani 1 1 d . . . . .
N1 N 0.60366(2) 0.24896(10) 0.62274(4) 0.0216(2) Uani 1 1 d . . . . .
N2 N 0.66466(2) 0.30131(9) 0.64034(4) 0.0174(2) Uani 1 1 d . . . . .
N3 N 0.64378(2) 0.21378(9) 0.94040(4) 0.0196(2) Uani 1 1 d . . . . .
N4 N 0.64125(3) -0.00628(9) 0.90406(4) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.58235(3) 0.27444(15) 0.53516(5) 0.0306(3) Uani 1 1 d . . . . .
H1A H 0.586958 0.222870 0.511155 0.046 Uiso 1 1 calc R U . . .
H1B H 0.579362 0.342880 0.519136 0.046 Uiso 1 1 calc R U . . .
H1C H 0.565111 0.252957 0.547636 0.046 Uiso 1 1 calc R U . . .
C2 C 0.60656(3) 0.28158(12) 0.57790(5) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.63184(3) 0.32153(11) 0.56479(5) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.630372 0.347977 0.532078 0.024 Uiso 1 1 calc R U . . .
C4 C 0.65875(3) 0.32797(11) 0.59284(5) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.68221(3) 0.36638(12) 0.56597(5) 0.0242(3) Uani 1 1 d . . . . .
H5A H 0.691430 0.427045 0.583369 0.036 Uiso 1 1 calc R U . . .
H5B H 0.674260 0.386458 0.532162 0.036 Uiso 1 1 calc R U . . .
H5C H 0.696093 0.310466 0.564996 0.036 Uiso 1 1 calc R U . . .
C6 C 0.57670(3) 0.21268(13) 0.63255(5) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.57300(3) 0.10511(13) 0.64131(5) 0.0275(3) Uani 1 1 d . . . . .
C8 C 0.54738(4) 0.07319(15) 0.65483(6) 0.0342(4) Uani 1 1 d . . . . .
H8 H 0.544334 0.001092 0.660470 0.041 Uiso 1 1 calc R U . . .
C9 C 0.52629(3) 0.14471(16) 0.66019(6) 0.0376(4) Uani 1 1 d . . . . .
H9 H 0.509059 0.121264 0.669556 0.045 Uiso 1 1 calc R U . . .
C10 C 0.53024(3) 0.24974(15) 0.65199(6) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.515611 0.297867 0.655733 0.040 Uiso 1 1 calc R U . . .
C11 C 0.55540(3) 0.28650(14) 0.63825(5) 0.0273(3) Uani 1 1 d . . . . .
C12 C 0.59626(3) 0.02607(13) 0.63575(6) 0.0286(3) Uani 1 1 d . . . . .
H12 H 0.614244 0.057257 0.652943 0.034 Uiso 1 1 calc R U . . .
C13 C 0.59284(4) -0.07898(13) 0.66136(6) 0.0343(4) Uani 1 1 d . . . . .
H13A H 0.588863 -0.065250 0.695213 0.041 Uiso 1 1 calc R U . . .
H13B H 0.576306 -0.116019 0.643154 0.041 Uiso 1 1 calc R U . . .
C14 C 0.61855(5) -0.15001(15) 0.66455(7) 0.0435(4) Uani 1 1 d . . . . .
H14A H 0.615387 -0.213132 0.683241 0.065 Uiso 1 1 calc R U . . .
H14B H 0.635217 -0.113020 0.681298 0.065 Uiso 1 1 calc R U . . .
H14C H 0.621594 -0.169604 0.631171 0.065 Uiso 1 1 calc R U . . .
C15 C 0.60041(4) 0.00995(14) 0.58148(6) 0.0368(4) Uani 1 1 d . . . . .
H15A H 0.604209 0.078740 0.567288 0.044 Uiso 1 1 calc R U . . .
H15B H 0.617317 -0.034239 0.580901 0.044 Uiso 1 1 calc R U . . .
C16 C 0.57563(5) -0.0402(2) 0.54874(7) 0.0582(6) Uani 1 1 d . . . . .
H16A H 0.572753 -0.111104 0.560549 0.087 Uiso 1 1 calc R U . . .
H16B H 0.579562 -0.043305 0.514684 0.087 Uiso 1 1 calc R U . . .
H16C H 0.558579 0.001493 0.549835 0.087 Uiso 1 1 calc R U . . .
C17 C 0.56040(3) 0.40295(14) 0.63179(6) 0.0290(3) Uani 1 1 d . . . . .
H17 H 0.573369 0.410292 0.606641 0.035 Uiso 1 1 calc R U . . .
C18 C 0.53365(4) 0.46623(16) 0.61321(6) 0.0383(4) Uani 1 1 d . . . . .
H18A H 0.520412 0.459363 0.637470 0.046 Uiso 1 1 calc R U . . .
H18B H 0.538863 0.540956 0.611867 0.046 Uiso 1 1 calc R U . . .
C19 C 0.51839(4) 0.4337(2) 0.56256(7) 0.0511(5) Uani 1 1 d . . . . .
H19A H 0.513002 0.359863 0.563412 0.077 Uiso 1 1 calc R U . . .
H19B H 0.530945 0.443622 0.537842 0.077 Uiso 1 1 calc R U . . .
H19C H 0.501421 0.476581 0.553866 0.077 Uiso 1 1 calc R U . . .
C20 C 0.57570(3) 0.44967(13) 0.68063(6) 0.0303(3) Uani 1 1 d . . . . .
H20A H 0.561555 0.463966 0.702617 0.036 Uiso 1 1 calc R U . . .
H20B H 0.589023 0.396858 0.697139 0.036 Uiso 1 1 calc R U . . .
C21 C 0.59194(5) 0.54979(17) 0.67464(8) 0.0488(5) Uani 1 1 d . . . . .
H21A H 0.600613 0.575130 0.707211 0.073 Uiso 1 1 calc R U . . .
H21B H 0.578968 0.602937 0.658480 0.073 Uiso 1 1 calc R U . . .
H21C H 0.606701 0.535848 0.654359 0.073 Uiso 1 1 calc R U . . .
C22 C 0.69329(3) 0.30446(11) 0.66426(5) 0.0185(3) Uani 1 1 d . . . . .
C23 C 0.70401(3) 0.39566(11) 0.68952(5) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.73067(3) 0.39101(12) 0.71851(6) 0.0268(3) Uani 1 1 d . . . . .
H24 H 0.738120 0.451591 0.735884 0.032 Uiso 1 1 calc R U . . .
C25 C 0.74643(3) 0.29961(13) 0.72238(6) 0.0289(3) Uani 1 1 d . . . . .
H25 H 0.764024 0.296682 0.743691 0.035 Uiso 1 1 calc R U . . .
C26 C 0.73639(3) 0.21240(12) 0.69496(6) 0.0258(3) Uani 1 1 d . . . . .
H26 H 0.747639 0.150963 0.696656 0.031 Uiso 1 1 calc R U . . .
C27 C 0.71009(3) 0.21339(11) 0.66499(5) 0.0209(3) Uani 1 1 d . . . . .
C28 C 0.68721(3) 0.49712(11) 0.68355(5) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.672610 0.487789 0.653632 0.027 Uiso 1 1 calc R U . . .
C29 C 0.67095(3) 0.51830(12) 0.72683(5) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.657809 0.577271 0.717692 0.029 Uiso 1 1 calc R U . . .
H29B H 0.659420 0.455942 0.731546 0.029 Uiso 1 1 calc R U . . .
C30 C 0.68924(3) 0.54398(13) 0.77578(6) 0.0287(3) Uani 1 1 d . . . . .
H30A H 0.677220 0.552493 0.801434 0.043 Uiso 1 1 calc R U . . .
H30B H 0.699591 0.609021 0.772457 0.043 Uiso 1 1 calc R U . . .
H30C H 0.702674 0.486972 0.784970 0.043 Uiso 1 1 calc R U . . .
C31 C 0.70553(4) 0.59050(12) 0.67239(6) 0.0293(3) Uani 1 1 d . . . . .
H31A H 0.720160 0.603297 0.701416 0.035 Uiso 1 1 calc R U . . .
H31B H 0.715289 0.572344 0.644167 0.035 Uiso 1 1 calc R U . . .
C32 C 0.68864(4) 0.69061(14) 0.66020(7) 0.0410(4) Uani 1 1 d . . . . .
H32A H 0.681635 0.715896 0.689860 0.062 Uiso 1 1 calc R U . . .
H32B H 0.672638 0.676365 0.634242 0.062 Uiso 1 1 calc R U . . .
H32C H 0.700800 0.743916 0.648656 0.062 Uiso 1 1 calc R U . . .
C33 C 0.70008(3) 0.12095(11) 0.63170(5) 0.0221(3) Uani 1 1 d . . . . .
H33 H 0.685789 0.149441 0.604533 0.027 Uiso 1 1 calc R U . . .
C34 C 0.72429(3) 0.07675(13) 0.60668(6) 0.0280(3) Uani 1 1 d . . . . .
H34A H 0.734022 0.135388 0.592736 0.034 Uiso 1 1 calc R U . . .
H34B H 0.738170 0.041989 0.631994 0.034 Uiso 1 1 calc R U . . .
C35 C 0.71436(4) -0.00098(16) 0.56574(7) 0.0417(4) Uani 1 1 d . . . . .
H35A H 0.707221 -0.064008 0.580003 0.063 Uiso 1 1 calc R U . . .
H35B H 0.730199 -0.019599 0.548640 0.063 Uiso 1 1 calc R U . . .
H35C H 0.699258 0.030547 0.542175 0.063 Uiso 1 1 calc R U . . .
C36 C 0.68472(3) 0.03716(12) 0.65797(6) 0.0255(3) Uani 1 1 d . . . . .
H36A H 0.668395 0.070452 0.669983 0.031 Uiso 1 1 calc R U . . .
H36B H 0.677181 -0.016387 0.633344 0.031 Uiso 1 1 calc R U . . .
C37 C 0.70247(4) -0.01791(13) 0.70143(6) 0.0306(3) Uani 1 1 d . . . . .
H37A H 0.709889 0.033856 0.726463 0.046 Uiso 1 1 calc R U . . .
H37B H 0.718207 -0.054476 0.689877 0.046 Uiso 1 1 calc R U . . .
H37C H 0.690712 -0.068489 0.715880 0.046 Uiso 1 1 calc R U . . .
C38 C 0.62655(3) 0.30466(11) 0.79203(5) 0.0177(3) Uani 1 1 d . . . . .
C39 C 0.65641(3) 0.28410(11) 0.79370(5) 0.0202(3) Uani 1 1 d . . . . .
H39 H 0.669512 0.338772 0.803366 0.024 Uiso 1 1 calc R U . . .
C40 C 0.66693(3) 0.18363(12) 0.78120(5) 0.0221(3) Uani 1 1 d . . . . .
H40 H 0.686676 0.172648 0.783186 0.026 Uiso 1 1 calc R U . . .
C41 C 0.64823(3) 0.10290(12) 0.76626(5) 0.0231(3) Uani 1 1 d . . . . .
H41 H 0.655186 0.036415 0.758402 0.028 Uiso 1 1 calc R U . . .
C42 C 0.61841(3) 0.11983(11) 0.76268(5) 0.0217(3) Uani 1 1 d . . . . .
H42 H 0.605922 0.064072 0.751689 0.026 Uiso 1 1 calc R U . . .
C43 C 0.60658(3) 0.21908(11) 0.77525(5) 0.0187(3) Uani 1 1 d . . . . .
C44 C 0.57803(3) 0.23760(12) 0.77280(5) 0.0218(3) Uani 1 1 d . . . . .
H44 H 0.565224 0.183167 0.761248 0.026 Uiso 1 1 calc R U . . .
C45 C 0.56680(3) 0.33479(12) 0.78680(5) 0.0224(3) Uani 1 1 d . . . . .
C46 C 0.53778(3) 0.35180(13) 0.78491(5) 0.0273(3) Uani 1 1 d . . . . .
H46 H 0.524860 0.297765 0.773264 0.033 Uiso 1 1 calc R U . . .
C47 C 0.52761(3) 0.44617(14) 0.79976(6) 0.0329(4) Uani 1 1 d . . . . .
H47 H 0.507868 0.456365 0.798380 0.039 Uiso 1 1 calc R U . . .
C48 C 0.54631(4) 0.52586(14) 0.81665(6) 0.0334(4) Uani 1 1 d . . . . .
H48 H 0.539323 0.590271 0.827121 0.040 Uiso 1 1 calc R U . . .
C49 C 0.57515(3) 0.51181(13) 0.81830(6) 0.0280(3) Uani 1 1 d . . . . .
H49 H 0.587725 0.567236 0.829437 0.034 Uiso 1 1 calc R U . . .
C50 C 0.58599(3) 0.41684(11) 0.80375(5) 0.0213(3) Uani 1 1 d . . . . .
C51 C 0.61560(3) 0.39869(11) 0.80570(5) 0.0210(3) Uani 1 1 d . . . . .
H51 H 0.628345 0.453579 0.816872 0.025 Uiso 1 1 calc R U . . .
C52 C 0.65045(4) 0.22367(13) 1.03190(5) 0.0280(3) Uani 1 1 d . . . . .
H52A H 0.654589 0.297105 1.025745 0.042 Uiso 1 1 calc R U . . .
H52B H 0.666166 0.193223 1.054519 0.042 Uiso 1 1 calc R U . . .
H52C H 0.633118 0.219240 1.046730 0.042 Uiso 1 1 calc R U . . .
C53 C 0.64651(3) 0.16377(12) 0.98330(5) 0.0214(3) Uani 1 1 d . . . . .
C54 C 0.64611(3) 0.05447(12) 0.98842(5) 0.0230(3) Uani 1 1 d . . . . .
H54 H 0.647722 0.030105 1.021497 0.028 Uiso 1 1 calc R U . . .
C55 C 0.64372(3) -0.02420(11) 0.95244(5) 0.0211(3) Uani 1 1 d . . . . .
C56 C 0.64407(3) -0.13474(12) 0.97258(6) 0.0266(3) Uani 1 1 d . . . . .
H56A H 0.635257 -0.182152 0.946608 0.040 Uiso 1 1 calc R U . . .
H56B H 0.633543 -0.136983 1.000568 0.040 Uiso 1 1 calc R U . . .
H56C H 0.663625 -0.156486 0.983580 0.040 Uiso 1 1 calc R U . . .
C57 C 0.64274(3) 0.32569(11) 0.93944(5) 0.0204(3) Uani 1 1 d . . . . .
C58 C 0.61748(3) 0.37832(12) 0.94520(5) 0.0227(3) Uani 1 1 d . . . . .
C59 C 0.61651(3) 0.48643(12) 0.93872(6) 0.0275(3) Uani 1 1 d . . . . .
H59 H 0.599664 0.523020 0.942156 0.033 Uiso 1 1 calc R U . . .
C60 C 0.63955(3) 0.54173(12) 0.92739(6) 0.0300(3) Uani 1 1 d . . . . .
H60 H 0.638376 0.615343 0.922930 0.036 Uiso 1 1 calc R U . . .
C61 C 0.66429(3) 0.48946(12) 0.92257(6) 0.0271(3) Uani 1 1 d . . . . .
H61 H 0.680110 0.528038 0.915366 0.033 Uiso 1 1 calc R U . . .
C62 C 0.66642(3) 0.38125(12) 0.92811(5) 0.0222(3) Uani 1 1 d . . . . .
C63 C 0.59161(3) 0.31775(12) 0.95557(5) 0.0249(3) Uani 1 1 d . . . . .
H63 H 0.598477 0.252413 0.973563 0.030 Uiso 1 1 calc R U . . .
C64 C 0.57369(3) 0.28504(13) 0.90659(6) 0.0276(3) Uani 1 1 d . . . . .
H64A H 0.564084 0.347736 0.890866 0.033 Uiso 1 1 calc R U . . .
H64B H 0.586424 0.258111 0.884215 0.033 Uiso 1 1 calc R U . . .
C65 C 0.55155(4) 0.20219(18) 0.91180(7) 0.0473(5) Uani 1 1 d . . . . .
H65A H 0.538322 0.229048 0.932772 0.071 Uiso 1 1 calc R U . . .
H65B H 0.560826 0.139261 0.926881 0.071 Uiso 1 1 calc R U . . .
H65C H 0.541225 0.184917 0.879094 0.071 Uiso 1 1 calc R U . . .
C66 C 0.57353(4) 0.37730(15) 0.98814(7) 0.0362(4) Uani 1 1 d . . . . .
H66A H 0.567207 0.443878 0.971614 0.043 Uiso 1 1 calc R U . . .
H66B H 0.556490 0.335358 0.990971 0.043 Uiso 1 1 calc R U . . .
C67 C 0.58882(5) 0.40135(17) 1.03990(7) 0.0467(5) Uani 1 1 d . . . . .
H67A H 0.576119 0.439606 1.058406 0.070 Uiso 1 1 calc R U . . .
H67B H 0.605533 0.444108 1.037562 0.070 Uiso 1 1 calc R U . . .
H67C H 0.594628 0.335810 1.057024 0.070 Uiso 1 1 calc R U . . .
C68 C 0.69389(3) 0.32441(12) 0.92370(5) 0.0235(3) Uani 1 1 d . . . . .
H68 H 0.688515 0.257768 0.905593 0.028 Uiso 1 1 calc R U . . .
C69 C 0.71280(3) 0.38485(13) 0.89294(6) 0.0280(3) Uani 1 1 d . . . . .
H69A H 0.700707 0.419555 0.865072 0.034 Uiso 1 1 calc R U . . .
H69B H 0.723002 0.440113 0.913802 0.034 Uiso 1 1 calc R U . . .
C70 C 0.73423(4) 0.31606(15) 0.87246(7) 0.0403(4) Uani 1 1 d . . . . .
H70A H 0.746688 0.283060 0.899842 0.060 Uiso 1 1 calc R U . . .
H70B H 0.745500 0.358983 0.853122 0.060 Uiso 1 1 calc R U . . .
H70C H 0.724303 0.261880 0.851225 0.060 Uiso 1 1 calc R U . . .
C71 C 0.71008(3) 0.29337(14) 0.97480(6) 0.0305(3) Uani 1 1 d . . . . .
H71A H 0.699093 0.239205 0.989352 0.037 Uiso 1 1 calc R U . . .
H71B H 0.728361 0.261868 0.970137 0.037 Uiso 1 1 calc R U . . .
C72 C 0.71576(4) 0.38379(16) 1.01126(6) 0.0407(4) Uani 1 1 d . . . . .
H72A H 0.726296 0.358132 1.042443 0.061 Uiso 1 1 calc R U . . .
H72B H 0.697777 0.413754 1.017299 0.061 Uiso 1 1 calc R U . . .
H72C H 0.726860 0.437588 0.997463 0.061 Uiso 1 1 calc R U . . .
C73 C 0.64121(3) -0.09204(12) 0.87062(5) 0.0245(3) Uani 1 1 d . . . . .
C74 C 0.61583(3) -0.11790(13) 0.83974(6) 0.0281(3) Uani 1 1 d . . . . .
C75 C 0.61676(4) -0.19403(16) 0.80366(7) 0.0447(5) Uani 1 1 d . . . . .
H75 H 0.599885 -0.212592 0.782545 0.054 Uiso 1 1 calc R U . . .
C76 C 0.64178(5) -0.24314(19) 0.79797(8) 0.0598(7) Uani 1 1 d . . . . .
H76 H 0.642008 -0.294072 0.772789 0.072 Uiso 1 1 calc R U . . .
C77 C 0.66627(4) -0.21841(18) 0.82865(7) 0.0487(5) Uani 1 1 d . . . . .
H77 H 0.683254 -0.253455 0.824661 0.058 Uiso 1 1 calc R U . . .
C78 C 0.66680(4) -0.14326(14) 0.86543(6) 0.0333(4) Uani 1 1 d D . . . .
C79 C 0.58793(3) -0.06700(12) 0.84706(5) 0.0257(3) Uani 1 1 d . . . . .
H79 H 0.591824 0.009190 0.852751 0.031 Uiso 1 1 calc R U . . .
C80 C 0.56496(3) -0.07561(14) 0.80147(6) 0.0307(3) Uani 1 1 d . . . . .
H80A H 0.573056 -0.053690 0.771910 0.037 Uiso 1 1 calc R U . . .
H80B H 0.559223 -0.149751 0.796884 0.037 Uiso 1 1 calc R U . . .
C81 C 0.53883(4) -0.00983(15) 0.80488(7) 0.0366(4) Uani 1 1 d . . . . .
H81A H 0.528987 -0.037886 0.830880 0.055 Uiso 1 1 calc R U . . .
H81B H 0.526197 -0.011860 0.773178 0.055 Uiso 1 1 calc R U . . .
H81C H 0.544484 0.062586 0.812781 0.055 Uiso 1 1 calc R U . . .
C82 C 0.57745(4) -0.10950(13) 0.89388(6) 0.0311(3) Uani 1 1 d . . . . .
H82A H 0.591552 -0.091895 0.923035 0.037 Uiso 1 1 calc R U . . .
H82B H 0.559608 -0.073668 0.897740 0.037 Uiso 1 1 calc R U . . .
C83 C 0.57245(6) -0.22688(16) 0.89324(7) 0.0531(6) Uani 1 1 d . . . . .
H83A H 0.565397 -0.247732 0.923567 0.080 Uiso 1 1 calc R U . . .
H83B H 0.590222 -0.263314 0.891215 0.080 Uiso 1 1 calc R U . . .
H83C H 0.558488 -0.245249 0.864530 0.080 Uiso 1 1 calc R U . . .
C88A C 0.70699(14) -0.2724(4) 0.9386(3) 0.0510(14) Uani 0.548(2) 1 d D U P A 1
H88A H 0.708369 -0.240059 0.971278 0.076 Uiso 0.395(3) 1 calc R U P B 3
H88B H 0.719395 -0.333623 0.940434 0.076 Uiso 0.395(3) 1 calc R U P B 3
H88C H 0.687442 -0.294089 0.927374 0.076 Uiso 0.395(3) 1 calc R U P B 3
H88D H 0.697344 -0.249084 0.965714 0.076 Uiso 0.153(3) 1 calc R U P C 4
H88E H 0.723646 -0.313681 0.951861 0.076 Uiso 0.153(3) 1 calc R U P C 4
H88F H 0.694102 -0.315437 0.915624 0.076 Uiso 0.153(3) 1 calc R U P C 4
C84 C 0.69478(14) -0.1345(5) 0.9029(3) 0.0271(13) Uani 0.452(2) 1 d D U P A 2
H84 H 0.690953 -0.086191 0.929815 0.032 Uiso 0.452(2) 1 calc R U P A 2
C85 C 0.71913(8) -0.0871(3) 0.88010(16) 0.0362(9) Uani 0.452(2) 1 d D U P A 2
H85A H 0.736330 -0.085294 0.905233 0.043 Uiso 0.452(2) 1 calc R U P A 2
H85B H 0.723103 -0.131694 0.852437 0.043 Uiso 0.452(2) 1 calc R U P A 2
C86 C 0.71234(14) 0.0213(6) 0.8615(4) 0.0524(17) Uani 0.452(2) 1 d D U P A 2
H86A H 0.707927 0.065209 0.888623 0.079 Uiso 0.452(2) 1 calc R U P A 2
H86B H 0.696012 0.019211 0.835156 0.079 Uiso 0.452(2) 1 calc R U P A 2
H86C H 0.728620 0.050517 0.848456 0.079 Uiso 0.452(2) 1 calc R U P A 2
C87 C 0.70473(14) -0.2377(5) 0.9274(2) 0.0378(13) Uani 0.452(2) 1 d D U P A 2
H87A H 0.688141 -0.274017 0.936978 0.045 Uiso 0.452(2) 1 calc R U P A 2
H87B H 0.712073 -0.281959 0.902526 0.045 Uiso 0.452(2) 1 calc R U P A 2
C88 C 0.72735(9) -0.2303(4) 0.97276(16) 0.0415(10) Uani 0.452(2) 1 d D U P A 2
H88G H 0.720066 -0.190172 0.998559 0.062 Uiso 0.452(2) 1 calc R U P A 2
H88H H 0.744066 -0.195293 0.963892 0.062 Uiso 0.452(2) 1 calc R U P A 2
H88I H 0.732496 -0.300781 0.985032 0.062 Uiso 0.452(2) 1 calc R U P A 2
C84A C 0.6942(2) -0.1072(9) 0.8941(6) 0.037(2) Uani 0.395(3) 1 d D U P A 3
H84A H 0.691135 -0.073297 0.925814 0.044 Uiso 0.395(3) 1 calc R U P B 3
C85A C 0.70633(11) -0.0286(5) 0.8602(2) 0.0335(12) Uani 0.395(3) 1 d D U P A 3
H85C H 0.712780 -0.066339 0.832397 0.040 Uiso 0.395(3) 1 calc R U P B 3
H85D H 0.691467 0.021528 0.846358 0.040 Uiso 0.395(3) 1 calc R U P B 3
C86A C 0.73116(11) 0.0307(5) 0.8896(2) 0.0572(16) Uani 0.395(3) 1 d D U P A 3
H86D H 0.725069 0.063522 0.918501 0.086 Uiso 0.395(3) 1 calc R U P B 3
H86E H 0.737708 0.084640 0.868581 0.086 Uiso 0.395(3) 1 calc R U P B 3
H86F H 0.746606 -0.018270 0.900411 0.086 Uiso 0.395(3) 1 calc R U P B 3
C87A C 0.7156(2) -0.1970(6) 0.9036(3) 0.0378(19) Uani 0.395(3) 1 d D U P A 3
H87C H 0.717083 -0.232635 0.872068 0.045 Uiso 0.395(3) 1 calc R U P B 3
H87D H 0.734367 -0.168344 0.917028 0.045 Uiso 0.395(3) 1 calc R U P B 3
C84B C 0.6941(5) -0.0936(18) 0.8912(15) 0.035(3) Uani 0.153(3) 1 d D U P A 4
H84B H 0.687450 -0.077006 0.923216 0.041 Uiso 0.153(3) 1 calc R U P C 4
C85B C 0.7082(3) 0.0130(13) 0.8842(5) 0.032(2) Uani 0.153(3) 1 d D U P A 4
H85E H 0.694050 0.069832 0.881339 0.038 Uiso 0.153(3) 1 calc R U P C 4
H85F H 0.723057 0.028188 0.912611 0.038 Uiso 0.153(3) 1 calc R U P C 4
C86B C 0.7210(3) 0.0045(11) 0.8371(5) 0.037(3) Uani 0.153(3) 1 d D U P A 4
H86G H 0.738360 -0.037218 0.843365 0.056 Uiso 0.153(3) 1 calc R U P C 4
H86H H 0.725486 0.074576 0.826052 0.056 Uiso 0.153(3) 1 calc R U P C 4
H86I H 0.707537 -0.029334 0.811474 0.056 Uiso 0.153(3) 1 calc R U P C 4
C87B C 0.7161(6) -0.1778(15) 0.9114(9) 0.036(3) Uani 0.153(3) 1 d D U P A 4
H87E H 0.724660 -0.204008 0.883043 0.044 Uiso 0.153(3) 1 calc R U P C 4
H87F H 0.731263 -0.142251 0.933914 0.044 Uiso 0.153(3) 1 calc R U P C 4
C89 C 0.52953(8) 0.6982(3) 0.71659(13) 0.0463(9) Uani 0.569(3) 1 d D U P D 1
H89A H 0.527008 0.722810 0.749530 0.069 Uiso 0.569(3) 1 calc R U P D 1
H89B H 0.549704 0.689196 0.715235 0.069 Uiso 0.569(3) 1 calc R U P D 1
H89C H 0.519800 0.631191 0.709813 0.069 Uiso 0.569(3) 1 calc R U P D 1
C90 C 0.51738(13) 0.7771(5) 0.67857(15) 0.0434(10) Uani 0.569(3) 1 d D U P D 1
H90A H 0.497905 0.793659 0.684012 0.052 Uiso 0.569(3) 1 calc R U P D 1
H90B H 0.528599 0.842139 0.684106 0.052 Uiso 0.569(3) 1 calc R U P D 1
C91 C 0.51645(8) 0.7450(3) 0.62597(12) 0.0400(8) Uani 0.569(3) 1 d D U P D 1
H91A H 0.505148 0.680117 0.620602 0.048 Uiso 0.569(3) 1 calc R U P D 1
H91B H 0.535925 0.727613 0.620845 0.048 Uiso 0.569(3) 1 calc R U P D 1
C92 C 0.50455(9) 0.8230(3) 0.58673(15) 0.0409(10) Uani 0.569(3) 1 d D U P D 1
H92A H 0.485889 0.846919 0.593632 0.049 Uiso 0.569(3) 1 calc R U P D 1
H92B H 0.517162 0.884695 0.588932 0.049 Uiso 0.569(3) 1 calc R U P D 1
C93 C 0.50118(12) 0.7806(4) 0.53489(16) 0.0510(11) Uani 0.569(3) 1 d D U P D 1
H93A H 0.487844 0.721020 0.532186 0.061 Uiso 0.569(3) 1 calc R U P D 1
H93B H 0.519654 0.753697 0.528450 0.061 Uiso 0.569(3) 1 calc R U P D 1
C94 C 0.49054(11) 0.8605(5) 0.49578(18) 0.0617(13) Uani 0.569(3) 1 d D U P D 1
H94A H 0.503823 0.919122 0.497685 0.093 Uiso 0.569(3) 1 calc R U P D 1
H94B H 0.471988 0.886076 0.501259 0.093 Uiso 0.569(3) 1 calc R U P D 1
H94C H 0.488897 0.828079 0.463038 0.093 Uiso 0.569(3) 1 calc R U P D 1
C95 C 0.5042(6) 0.7821(13) 0.5578(9) 0.067(5) Uani 0.1284(12) 1 d D U P E 2
H95A H 0.491734 0.742271 0.532836 0.101 Uiso 0.1284(12) 1 calc R U P E 2
H95B H 0.500791 0.761307 0.590847 0.101 Uiso 0.1284(12) 1 calc R U P E 2
H95C H 0.523926 0.767945 0.554536 0.101 Uiso 0.1284(12) 1 calc R U P E 2
C96 C 0.4983(3) 0.8969(12) 0.5506(5) 0.055(3) Uani 0.1284(12) 1 d D U P E 2
H96A H 0.478816 0.910397 0.556848 0.066 Uiso 0.1284(12) 1 calc R U P E 2
H96B H 0.511237 0.935616 0.575901 0.066 Uiso 0.1284(12) 1 calc R U P E 2
C97 C 0.5012(3) 0.9416(3) 0.5009(5) 0.051(3) Uani 0.1284(12) 1 d D U P E 2
H97A H 0.519697 0.920864 0.492278 0.061 Uiso 0.1284(12) 1 calc R U P E 2
H97B H 0.486310 0.911359 0.475847 0.061 Uiso 0.1284(12) 1 calc R U P E 2
C89A C 0.5053(3) 0.7340(9) 0.7357(4) 0.068(5) Uani 0.174(2) 1 d D U P F -5
H89D H 0.518259 0.747667 0.766313 0.101 Uiso 0.174(2) 1 calc R U P F -5
H89E H 0.501549 0.658826 0.732565 0.101 Uiso 0.174(2) 1 calc R U P F -5
H89F H 0.487567 0.771572 0.736377 0.101 Uiso 0.174(2) 1 calc R U P F -5
C90A C 0.5186(5) 0.771(2) 0.6920(4) 0.057(4) Uani 0.174(2) 1 d D U P F -5
H90C H 0.521947 0.847257 0.695582 0.069 Uiso 0.174(2) 1 calc R U P F -5
H90D H 0.537277 0.736972 0.693686 0.069 Uiso 0.174(2) 1 calc R U P F -5
C91A C 0.5022(3) 0.7512(10) 0.6419(4) 0.056(3) Uani 0.174(2) 1 d D U P F -5
H91C H 0.500999 0.674501 0.637238 0.067 Uiso 0.174(2) 1 calc R U P F -5
H91D H 0.482742 0.776709 0.642251 0.067 Uiso 0.174(2) 1 calc R U P F -5
C92A C 0.5121(3) 0.7963(16) 0.5972(4) 0.058(3) Uani 0.174(2) 1 d D U P F -5
H92C H 0.530593 0.765185 0.593883 0.070 Uiso 0.174(2) 1 calc R U P F -5
H92D H 0.514881 0.872411 0.602202 0.070 Uiso 0.174(2) 1 calc R U P F -5
C93A C 0.4922(3) 0.7790(15) 0.5497(5) 0.059(3) Uani 0.174(2) 1 d D U P F -5
H93C H 0.490053 0.702812 0.544110 0.071 Uiso 0.174(2) 1 calc R U P F -5
H93D H 0.473478 0.807290 0.553655 0.071 Uiso 0.174(2) 1 calc R U P F -5
C94A C 0.5011(4) 0.8273(18) 0.5047(6) 0.075(4) Uani 0.174(2) 1 d D U P F -5
H94D H 0.501336 0.903580 0.508135 0.112 Uiso 0.174(2) 1 calc R U P F -5
H94E H 0.487732 0.807379 0.475481 0.112 Uiso 0.174(2) 1 calc R U P F -5
H94F H 0.520033 0.802584 0.501119 0.112 Uiso 0.174(2) 1 calc R U P F -5


_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 N2 2.3385(11) . ?
Ca1 N1 2.3452(12) . ?
Ca1 C42 2.6807(14) . ?
Ca1 C41 2.6956(15) . ?
Ca1 C40 2.7046(14) . ?
Ca1 C39 2.7152(14) . ?
Ca1 C43 2.7456(13) . ?
Ca1 C38 2.7761(13) . ?
Ca2 N4 2.3384(12) . ?
Ca2 N3 2.3481(12) . ?
Ca2 C42 2.7015(14) . ?
Ca2 C38 2.7055(13) . ?
Ca2 C39 2.7081(14) . ?
Ca2 C43 2.7153(14) . ?
Ca2 C41 2.7174(14) . ?
Ca2 C40 2.7263(14) . ?
N1 C2 1.3239(18) . ?
N1 C6 1.4357(18) . ?
N2 C4 1.3328(18) . ?
N2 C22 1.4278(17) . ?
N3 C53 1.3265(18) . ?
N3 C57 1.4324(19) . ?
N4 C55 1.3319(18) . ?
N4 C73 1.4288(18) . ?
C1 C2 1.5200(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.411(2) . ?
C3 C4 1.399(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.5162(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.413(2) . ?
C6 C11 1.417(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.530(2) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(2) . ?
C10 H10 0.9500 . ?
C11 C17 1.523(2) . ?
C12 C13 1.536(2) . ?
C12 C15 1.543(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.523(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(2) . ?
C17 C20 1.544(2) . ?
C17 H17 1.0000 . ?
C18 C19 1.524(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.412(2) . ?
C22 C27 1.415(2) . ?
C23 C24 1.399(2) . ?
C23 C28 1.523(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(2) . ?
C26 H26 0.9500 . ?
C27 C33 1.525(2) . ?
C28 C29 1.539(2) . ?
C28 C31 1.540(2) . ?
C28 H28 1.0000 . ?
C29 C30 1.521(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.524(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.539(2) . ?
C33 C34 1.542(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.520(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.526(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C51 1.386(2) . ?
C38 C39 1.4489(19) . ?
C38 C43 1.4801(19) . ?
C39 C40 1.441(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.434(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.453(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(2) . ?
C44 C45 1.430(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(2) . ?
C45 C50 1.426(2) . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.431(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.5223(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.406(2) . ?
C54 C55 1.401(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.517(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.413(2) . ?
C57 C58 1.415(2) . ?
C58 C59 1.394(2) . ?
C58 C63 1.525(2) . ?
C59 C60 1.386(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(2) . ?
C61 H61 0.9500 . ?
C62 C68 1.524(2) . ?
C63 C64 1.536(2) . ?
C63 C66 1.537(2) . ?
C63 H63 1.0000 . ?
C64 C65 1.522(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.525(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.537(2) . ?
C68 C71 1.545(2) . ?
C68 H68 1.0000 . ?
C69 C70 1.523(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.525(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.411(2) . ?
C73 C78 1.416(2) . ?
C74 C75 1.393(2) . ?
C74 C79 1.527(2) . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.372(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(3) . ?
C77 H77 0.9500 . ?
C78 C84A 1.495(10) . ?
C78 C84B 1.529(14) . ?
C78 C84 1.564(7) . ?
C79 C80 1.538(2) . ?
C79 C82 1.545(2) . ?
C79 H79 1.0000 . ?
C80 C81 1.523(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.520(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C88A C87A 1.461(8) . ?
C88A C87B 1.519(14) . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C84 C87 1.523(8) . ?
C84 C85 1.531(7) . ?
C84 H84 1.0000 . ?
C85 C86 1.496(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.523(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88G 0.9800 . ?
C88 H88H 0.9800 . ?
C88 H88I 0.9800 . ?
C84A C87A 1.535(10) . ?
C84A C85A 1.542(11) . ?
C84A H84A 1.0000 . ?
C85A C86A 1.531(7) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C84B C87B 1.547(14) . ?
C84B C85B 1.547(14) . ?
C84B H84B 1.0000 . ?
C85B C86B 1.513(12) . ?
C85B H85E 0.9900 . ?
C85B H85F 0.9900 . ?
C86B H86G 0.9800 . ?
C86B H86H 0.9800 . ?
C86B H86I 0.9800 . ?
C87B H87E 0.9900 . ?
C87B H87F 0.9900 . ?
C89 C90 1.502(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.492(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.513(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.505(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.512(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.503(8) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.499(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C97 1.497(8) 5_676 ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C89A C90A 1.513(8) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C90A C91A 1.497(8) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91A C92A 1.493(7) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A C93A 1.505(7) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.496(8) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 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
N2 Ca1 N1 78.59(4) . . ?
N2 Ca1 C42 152.64(4) . . ?
N1 Ca1 C42 110.50(4) . . ?
N2 Ca1 C41 123.97(4) . . ?
N1 Ca1 C41 130.28(5) . . ?
C42 Ca1 C41 30.93(5) . . ?
N2 Ca1 C40 109.61(4) . . ?
N1 Ca1 C40 159.67(5) . . ?
C42 Ca1 C40 53.96(4) . . ?
C41 Ca1 C40 29.77(5) . . ?
N2 Ca1 C39 115.70(4) . . ?
N1 Ca1 C39 160.85(4) . . ?
C42 Ca1 C39 63.14(4) . . ?
C41 Ca1 C39 53.84(4) . . ?
C40 Ca1 C39 30.83(4) . . ?
N2 Ca1 C43 169.58(4) . . ?
N1 Ca1 C43 109.94(4) . . ?
C42 Ca1 C43 31.03(4) . . ?
C41 Ca1 C43 55.41(4) . . ?
C40 Ca1 C43 64.46(4) . . ?
C39 Ca1 C43 54.63(4) . . ?
N2 Ca1 C38 138.55(4) . . ?
N1 Ca1 C38 130.45(4) . . ?
C42 Ca1 C38 54.70(4) . . ?
C41 Ca1 C38 64.21(4) . . ?
C40 Ca1 C38 54.98(4) . . ?
C39 Ca1 C38 30.57(4) . . ?
C43 Ca1 C38 31.09(4) . . ?
N4 Ca2 N3 79.03(4) . . ?
N4 Ca2 C42 111.99(4) . . ?
N3 Ca2 C42 160.94(5) . . ?
N4 Ca2 C38 166.05(4) . . ?
N3 Ca2 C38 111.64(4) . . ?
C42 Ca2 C38 55.28(4) . . ?
N4 Ca2 C39 153.41(4) . . ?
N3 Ca2 C39 114.18(4) . . ?
C42 Ca2 C39 62.97(4) . . ?
C38 Ca2 C39 31.05(4) . . ?
N4 Ca2 C43 134.40(4) . . ?
N3 Ca2 C43 130.56(4) . . ?
C42 Ca2 C43 31.12(4) . . ?
C38 Ca2 C43 31.69(4) . . ?
C39 Ca2 C43 55.05(4) . . ?
N4 Ca2 C41 107.56(4) . . ?
N3 Ca2 C41 163.10(5) . . ?
C42 Ca2 C41 30.68(4) . . ?
C38 Ca2 C41 64.88(4) . . ?
C39 Ca2 C41 53.68(4) . . ?
C43 Ca2 C41 55.52(4) . . ?
N4 Ca2 C40 123.81(4) . . ?
N3 Ca2 C40 134.13(4) . . ?
C42 Ca2 C40 53.50(4) . . ?
C38 Ca2 C40 55.53(4) . . ?
C39 Ca2 C40 30.74(4) . . ?
C43 Ca2 C40 64.58(4) . . ?
C41 Ca2 C40 29.53(4) . . ?
C2 N1 C6 120.01(12) . . ?
C2 N1 Ca1 130.89(10) . . ?
C6 N1 Ca1 108.84(8) . . ?
C4 N2 C22 119.14(11) . . ?
C4 N2 Ca1 131.10(9) . . ?
C22 N2 Ca1 109.72(8) . . ?
C53 N3 C57 119.78(12) . . ?
C53 N3 Ca2 130.78(10) . . ?
C57 N3 Ca2 109.42(8) . . ?
C55 N4 C73 119.77(12) . . ?
C55 N4 Ca2 131.28(10) . . ?
C73 N4 Ca2 108.88(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.47(13) . . ?
N1 C2 C1 121.29(13) . . ?
C3 C2 C1 114.20(12) . . ?
C4 C3 C2 129.55(13) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 H3 115.2 . . ?
N2 C4 C3 124.18(12) . . ?
N2 C4 C5 119.58(12) . . ?
C3 C4 C5 116.23(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.27(14) . . ?
C7 C6 N1 119.12(14) . . ?
C11 C6 N1 119.28(14) . . ?
C8 C7 C6 117.93(16) . . ?
C8 C7 C12 121.10(16) . . ?
C6 C7 C12 120.97(13) . . ?
C9 C8 C7 121.27(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.32(15) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.08(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.11(16) . . ?
C10 C11 C17 121.17(15) . . ?
C6 C11 C17 120.67(13) . . ?
C7 C12 C13 113.75(13) . . ?
C7 C12 C15 112.77(14) . . ?
C13 C12 C15 111.18(13) . . ?
C7 C12 H12 106.2 . . ?
C13 C12 H12 106.2 . . ?
C15 C12 H12 106.2 . . ?
C14 C13 C12 113.98(14) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 114.94(15) . . ?
C16 C15 H15A 108.5 . . ?
C12 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C12 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C18 114.57(14) . . ?
C11 C17 C20 109.90(12) . . ?
C18 C17 C20 110.19(14) . . ?
C11 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C20 C17 H17 107.3 . . ?
C19 C18 C17 114.70(16) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 114.57(14) . . ?
C21 C20 H20A 108.6 . . ?
C17 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C17 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.64(13) . . ?
C23 C22 N2 120.01(12) . . ?
C27 C22 N2 119.23(12) . . ?
C24 C23 C22 118.38(13) . . ?
C24 C23 C28 121.29(13) . . ?
C22 C23 C28 120.29(13) . . ?
C25 C24 C23 121.25(14) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.73(14) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.20(14) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 118.48(13) . . ?
C26 C27 C33 121.22(13) . . ?
C22 C27 C33 120.24(12) . . ?
C23 C28 C29 112.88(12) . . ?
C23 C28 C31 111.98(12) . . ?
C29 C28 C31 112.77(12) . . ?
C23 C28 H28 106.2 . . ?
C29 C28 H28 106.2 . . ?
C31 C28 H28 106.2 . . ?
C30 C29 C28 115.19(13) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 113.28(14) . . ?
C32 C31 H31A 108.9 . . ?
C28 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C36 112.94(12) . . ?
C27 C33 C34 111.13(12) . . ?
C36 C33 C34 113.47(12) . . ?
C27 C33 H33 106.2 . . ?
C36 C33 H33 106.2 . . ?
C34 C33 H33 106.2 . . ?
C35 C34 C33 113.30(13) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 115.89(13) . . ?
C37 C36 H36A 108.3 . . ?
C33 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C33 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C51 C38 C39 124.16(13) . . ?
C51 C38 C43 118.18(12) . . ?
C39 C38 C43 117.65(12) . . ?
C51 C38 Ca2 120.26(9) . . ?
C39 C38 Ca2 74.57(8) . . ?
C43 C38 Ca2 74.52(7) . . ?
C51 C38 Ca1 125.38(9) . . ?
C39 C38 Ca1 72.39(7) . . ?
C43 C38 Ca1 73.31(7) . . ?
Ca2 C38 Ca1 114.29(5) . . ?
C40 C39 C38 122.28(13) . . ?
C40 C39 Ca2 75.33(8) . . ?
C38 C39 Ca2 74.38(7) . . ?
C40 C39 Ca1 74.18(8) . . ?
C38 C39 Ca1 77.04(7) . . ?
Ca2 C39 Ca1 116.24(5) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
Ca2 C39 H39 122.8 . . ?
Ca1 C39 H39 121.0 . . ?
C41 C40 C39 120.04(13) . . ?
C41 C40 Ca1 74.76(8) . . ?
C39 C40 Ca1 74.99(8) . . ?
C41 C40 Ca2 74.88(8) . . ?
C39 C40 Ca2 73.93(8) . . ?
Ca1 C40 Ca2 115.98(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
Ca1 C40 H40 121.5 . . ?
Ca2 C40 H40 122.5 . . ?
C40 C41 C42 119.99(13) . . ?
C40 C41 Ca1 75.47(8) . . ?
C42 C41 Ca1 73.96(8) . . ?
C40 C41 Ca2 75.59(8) . . ?
C42 C41 Ca2 74.04(8) . . ?
Ca1 C41 Ca2 116.58(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
Ca1 C41 H41 121.8 . . ?
Ca2 C41 H41 121.6 . . ?
C41 C42 C43 122.44(13) . . ?
C41 C42 Ca1 75.11(8) . . ?
C43 C42 Ca1 76.95(8) . . ?
C41 C42 Ca2 75.27(8) . . ?
C43 C42 Ca2 74.97(8) . . ?
Ca1 C42 Ca2 117.66(5) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
Ca1 C42 H42 120.1 . . ?
Ca2 C42 H42 122.2 . . ?
C44 C43 C42 123.93(13) . . ?
C44 C43 C38 118.50(13) . . ?
C42 C43 C38 117.57(12) . . ?
C44 C43 Ca2 121.97(9) . . ?
C42 C43 Ca2 73.92(8) . . ?
C38 C43 Ca2 73.79(7) . . ?
C44 C43 Ca1 123.04(9) . . ?
C42 C43 Ca1 72.02(7) . . ?
C38 C43 Ca1 75.59(7) . . ?
Ca2 C43 Ca1 114.98(5) . . ?
C43 C44 C45 123.16(13) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C50 119.01(14) . . ?
C46 C45 C44 122.49(14) . . ?
C50 C45 C44 118.49(13) . . ?
C47 C46 C45 121.07(15) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 119.94(15) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.31(15) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.86(15) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 118.81(14) . . ?
C49 C50 C51 122.55(14) . . ?
C45 C50 C51 118.64(13) . . ?
C38 C51 C50 123.00(13) . . ?
C38 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 124.53(13) . . ?
N3 C53 C52 120.93(13) . . ?
C54 C53 C52 114.54(13) . . ?
C55 C54 C53 130.20(13) . . ?
C55 C54 H54 114.9 . . ?
C53 C54 H54 114.9 . . ?
N4 C55 C54 124.14(13) . . ?
N4 C55 C56 121.10(13) . . ?
C54 C55 C56 114.75(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.97(14) . . ?
C62 C57 N3 118.69(13) . . ?
C58 C57 N3 120.08(13) . . ?
C59 C58 C57 118.06(14) . . ?
C59 C58 C63 121.02(14) . . ?
C57 C58 C63 120.85(13) . . ?
C60 C59 C58 121.50(14) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C61 C60 C59 119.85(15) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 121.22(15) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C57 118.39(14) . . ?
C61 C62 C68 120.96(13) . . ?
C57 C62 C68 120.62(13) . . ?
C58 C63 C64 109.74(12) . . ?
C58 C63 C66 113.73(13) . . ?
C64 C63 C66 110.63(13) . . ?
C58 C63 H63 107.5 . . ?
C64 C63 H63 107.5 . . ?
C66 C63 H63 107.5 . . ?
C65 C64 C63 114.37(14) . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C63 113.97(15) . . ?
C67 C66 H66A 108.8 . . ?
C63 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C63 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 C69 113.07(13) . . ?
C62 C68 C71 111.80(12) . . ?
C69 C68 C71 111.66(13) . . ?
C62 C68 H68 106.6 . . ?
C69 C68 H68 106.6 . . ?
C71 C68 H68 106.6 . . ?
C70 C69 C68 113.48(14) . . ?
C70 C69 H69A 108.9 . . ?
C68 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C68 114.39(14) . . ?
C72 C71 H71A 108.7 . . ?
C68 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C68 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 120.79(14) . . ?
C74 C73 N4 118.75(13) . . ?
C78 C73 N4 120.19(14) . . ?
C75 C74 C73 118.10(15) . . ?
C75 C74 C79 120.97(15) . . ?
C73 C74 C79 120.88(13) . . ?
C76 C75 C74 121.31(18) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 C75 120.09(17) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 121.51(17) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C73 118.19(16) . . ?
C77 C78 C84A 120.8(7) . . ?
C73 C78 C84A 120.5(7) . . ?
C77 C78 C84B 122.8(18) . . ?
C73 C78 C84B 117.1(16) . . ?
C77 C78 C84 116.4(3) . . ?
C73 C78 C84 124.8(3) . . ?
C74 C79 C80 113.31(13) . . ?
C74 C79 C82 111.13(13) . . ?
C80 C79 C82 111.43(13) . . ?
C74 C79 H79 106.8 . . ?
C80 C79 H79 106.8 . . ?
C82 C79 H79 106.8 . . ?
C81 C80 C79 113.84(14) . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C79 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C79 114.12(15) . . ?
C83 C82 H82A 108.7 . . ?
C79 C82 H82A 108.7 . . ?
C83 C82 H82B 108.7 . . ?
C79 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C87B C88A H88D 109.5 . . ?
C87B C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C87B C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87 C84 C85 108.4(5) . . ?
C87 C84 C78 114.0(5) . . ?
C85 C84 C78 113.0(4) . . ?
C87 C84 H84 107.0 . . ?
C85 C84 H84 107.0 . . ?
C78 C84 H84 107.0 . . ?
C86 C85 C84 111.5(4) . . ?
C86 C85 H85A 109.3 . . ?
C84 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
C84 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C84 116.2(5) . . ?
C88 C87 H87A 108.2 . . ?
C84 C87 H87A 108.2 . . ?
C88 C87 H87B 108.2 . . ?
C84 C87 H87B 108.2 . . ?
H87A C87 H87B 107.4 . . ?
C87 C88 H88G 109.5 . . ?
C87 C88 H88H 109.5 . . ?
H88G C88 H88H 109.5 . . ?
C87 C88 H88I 109.5 . . ?
H88G C88 H88I 109.5 . . ?
H88H C88 H88I 109.5 . . ?
C78 C84A C87A 111.6(10) . . ?
C78 C84A C85A 105.5(8) . . ?
C87A C84A C85A 106.6(10) . . ?
C78 C84A H84A 111.0 . . ?
C87A C84A H84A 111.0 . . ?
C85A C84A H84A 111.0 . . ?
C86A C85A C84A 110.0(6) . . ?
C86A C85A H85C 109.7 . . ?
C84A C85A H85C 109.7 . . ?
C86A C85A H85D 109.7 . . ?
C84A C85A H85D 109.7 . . ?
H85C C85A H85D 108.2 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C88A C87A C84A 111.0(8) . . ?
C88A C87A H87C 109.4 . . ?
C84A C87A H87C 109.4 . . ?
C88A C87A H87D 109.4 . . ?
C84A C87A H87D 109.4 . . ?
H87C C87A H87D 108.0 . . ?
C78 C84B C87B 111.3(19) . . ?
C78 C84B C85B 131.9(17) . . ?
C87B C84B C85B 111.8(13) . . ?
C78 C84B H84B 97.3 . . ?
C87B C84B H84B 97.3 . . ?
C85B C84B H84B 97.3 . . ?
C86B C85B C84B 107(2) . . ?
C86B C85B H85E 110.4 . . ?
C84B C85B H85E 110.4 . . ?
C86B C85B H85F 110.4 . . ?
C84B C85B H85F 110.4 . . ?
H85E C85B H85F 108.6 . . ?
C85B C86B H86G 109.5 . . ?
C85B C86B H86H 109.5 . . ?
H86G C86B H86H 109.5 . . ?
C85B C86B H86I 109.5 . . ?
H86G C86B H86I 109.5 . . ?
H86H C86B H86I 109.5 . . ?
C88A C87B C84B 119.9(18) . . ?
C88A C87B H87E 107.3 . . ?
C84B C87B H87E 107.3 . . ?
C88A C87B H87F 107.3 . . ?
C84B C87B H87F 107.3 . . ?
H87E C87B H87F 106.9 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C89 115.9(5) . . ?
C91 C90 H90A 108.3 . . ?
C89 C90 H90A 108.3 . . ?
C91 C90 H90B 108.3 . . ?
C89 C90 H90B 108.3 . . ?
H90A C90 H90B 107.4 . . ?
C90 C91 C92 117.2(4) . . ?
C90 C91 H91A 108.0 . . ?
C92 C91 H91A 108.0 . . ?
C90 C91 H91B 108.0 . . ?
C92 C91 H91B 108.0 . . ?
H91A C91 H91B 107.2 . . ?
C93 C92 C91 114.0(3) . . ?
C93 C92 H92A 108.8 . . ?
C91 C92 H92A 108.8 . . ?
C93 C92 H92B 108.8 . . ?
C91 C92 H92B 108.8 . . ?
H92A C92 H92B 107.6 . . ?
C92 C93 C94 113.6(4) . . ?
C92 C93 H93A 108.8 . . ?
C94 C93 H93A 108.8 . . ?
C92 C93 H93B 108.8 . . ?
C94 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C95 116.8(11) . . ?
C97 C96 H96A 108.1 . . ?
C95 C96 H96A 108.1 . . ?
C97 C96 H96B 108.1 . . ?
C95 C96 H96B 108.1 . . ?
H96A C96 H96B 107.3 . . ?
C97 C97 C96 113.3(14) 5_676 . ?
C97 C97 H97A 108.9 5_676 . ?
C96 C97 H97A 108.9 . . ?
C97 C97 H97B 108.9 5_676 . ?
C96 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C90A C89A H89D 109.5 . . ?
C90A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C90A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C91A C90A C89A 116.5(11) . . ?
C91A C90A H90C 108.2 . . ?
C89A C90A H90C 108.2 . . ?
C91A C90A H90D 108.2 . . ?
C89A C90A H90D 108.2 . . ?
H90C C90A H90D 107.3 . . ?
C92A C91A C90A 120.0(9) . . ?
C92A C91A H91C 107.3 . . ?
C90A C91A H91C 107.3 . . ?
C92A C91A H91D 107.3 . . ?
C90A C91A H91D 107.3 . . ?
H91C C91A H91D 106.9 . . ?
C91A C92A C93A 114.5(10) . . ?
C91A C92A H92C 108.6 . . ?
C93A C92A H92C 108.6 . . ?
C91A C92A H92D 108.6 . . ?
C93A C92A H92D 108.6 . . ?
H92C C92A H92D 107.6 . . ?
C94A C93A C92A 115.5(10) . . ?
C94A C93A H93C 108.4 . . ?
C92A C93A H93C 108.4 . . ?
C94A C93A H93D 108.4 . . ?
C92A C93A H93D 108.4 . . ?
H93C C93A H93D 107.5 . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 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
C6 N1 C2 C3 178.03(14) . . . . ?
Ca1 N1 C2 C3 4.6(2) . . . . ?
C6 N1 C2 C1 -4.4(2) . . . . ?
Ca1 N1 C2 C1 -177.78(11) . . . . ?
N1 C2 C3 C4 5.6(3) . . . . ?
C1 C2 C3 C4 -172.13(15) . . . . ?
C22 N2 C4 C3 175.75(13) . . . . ?
Ca1 N2 C4 C3 -6.8(2) . . . . ?
C22 N2 C4 C5 -3.19(19) . . . . ?
Ca1 N2 C4 C5 174.27(10) . . . . ?
C2 C3 C4 N2 -4.5(2) . . . . ?
C2 C3 C4 C5 174.48(14) . . . . ?
C2 N1 C6 C7 109.67(16) . . . . ?
Ca1 N1 C6 C7 -75.60(14) . . . . ?
C2 N1 C6 C11 -76.75(18) . . . . ?
Ca1 N1 C6 C11 97.97(13) . . . . ?
C11 C6 C7 C8 1.3(2) . . . . ?
N1 C6 C7 C8 174.73(13) . . . . ?
C11 C6 C7 C12 -179.17(13) . . . . ?
N1 C6 C7 C12 -5.7(2) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C12 C7 C8 C9 179.62(15) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C6 0.5(2) . . . . ?
C9 C10 C11 C17 -176.77(15) . . . . ?
C7 C6 C11 C10 -1.1(2) . . . . ?
N1 C6 C11 C10 -174.57(13) . . . . ?
C7 C6 C11 C17 176.18(13) . . . . ?
N1 C6 C11 C17 2.7(2) . . . . ?
C8 C7 C12 C13 -18.2(2) . . . . ?
C6 C7 C12 C13 162.22(13) . . . . ?
C8 C7 C12 C15 109.55(17) . . . . ?
C6 C7 C12 C15 -69.99(18) . . . . ?
C7 C12 C13 C14 -168.89(14) . . . . ?
C15 C12 C13 C14 62.50(19) . . . . ?
C7 C12 C15 C16 -65.9(2) . . . . ?
C13 C12 C15 C16 63.2(2) . . . . ?
C10 C11 C17 C18 -32.1(2) . . . . ?
C6 C11 C17 C18 150.66(14) . . . . ?
C10 C11 C17 C20 92.58(17) . . . . ?
C6 C11 C17 C20 -84.66(16) . . . . ?
C11 C17 C18 C19 -61.2(2) . . . . ?
C20 C17 C18 C19 174.23(16) . . . . ?
C11 C17 C20 C21 156.96(15) . . . . ?
C18 C17 C20 C21 -75.87(19) . . . . ?
C4 N2 C22 C23 92.32(16) . . . . ?
Ca1 N2 C22 C23 -85.65(13) . . . . ?
C4 N2 C22 C27 -91.69(16) . . . . ?
Ca1 N2 C22 C27 90.34(12) . . . . ?
C27 C22 C23 C24 -5.2(2) . . . . ?
N2 C22 C23 C24 170.73(13) . . . . ?
C27 C22 C23 C28 172.62(13) . . . . ?
N2 C22 C23 C28 -11.4(2) . . . . ?
C22 C23 C24 C25 0.4(2) . . . . ?
C28 C23 C24 C25 -177.44(14) . . . . ?
C23 C24 C25 C26 3.6(2) . . . . ?
C24 C25 C26 C27 -2.7(2) . . . . ?
C25 C26 C27 C22 -2.1(2) . . . . ?
C25 C26 C27 C33 174.98(14) . . . . ?
C23 C22 C27 C26 6.0(2) . . . . ?
N2 C22 C27 C26 -169.93(13) . . . . ?
C23 C22 C27 C33 -171.03(13) . . . . ?
N2 C22 C27 C33 13.00(19) . . . . ?
C24 C23 C28 C29 -82.28(17) . . . . ?
C22 C23 C28 C29 99.96(15) . . . . ?
C24 C23 C28 C31 46.29(19) . . . . ?
C22 C23 C28 C31 -131.48(14) . . . . ?
C23 C28 C29 C30 68.89(16) . . . . ?
C31 C28 C29 C30 -59.26(17) . . . . ?
C23 C28 C31 C32 173.20(13) . . . . ?
C29 C28 C31 C32 -58.18(18) . . . . ?
C26 C27 C33 C36 87.83(17) . . . . ?
C22 C27 C33 C36 -95.19(16) . . . . ?
C26 C27 C33 C34 -41.01(19) . . . . ?
C22 C27 C33 C34 135.97(14) . . . . ?
C27 C33 C34 C35 -168.76(14) . . . . ?
C36 C33 C34 C35 62.69(18) . . . . ?
C27 C33 C36 C37 -63.81(17) . . . . ?
C34 C33 C36 C37 63.81(17) . . . . ?
C51 C38 C39 C40 177.20(13) . . . . ?
C43 C38 C39 C40 -1.98(19) . . . . ?
Ca2 C38 C39 C40 60.81(12) . . . . ?
Ca1 C38 C39 C40 -61.56(12) . . . . ?
C51 C38 C39 Ca2 116.39(13) . . . . ?
C43 C38 C39 Ca2 -62.79(10) . . . . ?
Ca1 C38 C39 Ca2 -122.37(4) . . . . ?
C51 C38 C39 Ca1 -121.24(13) . . . . ?
C43 C38 C39 Ca1 59.58(10) . . . . ?
Ca2 C38 C39 Ca1 122.37(4) . . . . ?
C38 C39 C40 C41 0.9(2) . . . . ?
Ca2 C39 C40 C41 61.31(12) . . . . ?
Ca1 C39 C40 C41 -62.00(12) . . . . ?
C38 C39 C40 Ca1 62.95(12) . . . . ?
Ca2 C39 C40 Ca1 123.31(4) . . . . ?
C38 C39 C40 Ca2 -60.36(12) . . . . ?
Ca1 C39 C40 Ca2 -123.31(4) . . . . ?
C39 C40 C41 C42 0.8(2) . . . . ?
Ca1 C40 C41 C42 -61.37(12) . . . . ?
Ca2 C40 C41 C42 61.58(12) . . . . ?
C39 C40 C41 Ca1 62.12(12) . . . . ?
Ca2 C40 C41 Ca1 122.95(4) . . . . ?
C39 C40 C41 Ca2 -60.82(12) . . . . ?
Ca1 C40 C41 Ca2 -122.95(4) . . . . ?
C40 C41 C42 C43 -1.4(2) . . . . ?
Ca1 C41 C42 C43 -63.52(12) . . . . ?
Ca2 C41 C42 C43 60.99(12) . . . . ?
C40 C41 C42 Ca1 62.14(12) . . . . ?
Ca2 C41 C42 Ca1 124.51(4) . . . . ?
C40 C41 C42 Ca2 -62.37(12) . . . . ?
Ca1 C41 C42 Ca2 -124.51(4) . . . . ?
C41 C42 C43 C44 -179.19(13) . . . . ?
Ca1 C42 C43 C44 118.20(13) . . . . ?
Ca2 C42 C43 C44 -118.05(13) . . . . ?
C41 C42 C43 C38 0.29(19) . . . . ?
Ca1 C42 C43 C38 -62.32(10) . . . . ?
Ca2 C42 C43 C38 61.43(10) . . . . ?
C41 C42 C43 Ca2 -61.14(12) . . . . ?
Ca1 C42 C43 Ca2 -123.75(4) . . . . ?
C41 C42 C43 Ca1 62.61(12) . . . . ?
Ca2 C42 C43 Ca1 123.75(4) . . . . ?
C51 C38 C43 C44 1.60(18) . . . . ?
C39 C38 C43 C44 -179.16(12) . . . . ?
Ca2 C38 C43 C44 118.01(12) . . . . ?
Ca1 C38 C43 C44 -120.07(12) . . . . ?
C51 C38 C43 C42 -177.91(12) . . . . ?
C39 C38 C43 C42 1.33(17) . . . . ?
Ca2 C38 C43 C42 -61.50(10) . . . . ?
Ca1 C38 C43 C42 60.42(10) . . . . ?
C51 C38 C43 Ca2 -116.41(12) . . . . ?
C39 C38 C43 Ca2 62.82(10) . . . . ?
Ca1 C38 C43 Ca2 121.92(4) . . . . ?
C51 C38 C43 Ca1 121.67(11) . . . . ?
C39 C38 C43 Ca1 -59.09(10) . . . . ?
Ca2 C38 C43 Ca1 -121.92(4) . . . . ?
C42 C43 C44 C45 177.96(13) . . . . ?
C38 C43 C44 C45 -1.5(2) . . . . ?
Ca2 C43 C44 C45 86.45(15) . . . . ?
Ca1 C43 C44 C45 -92.41(15) . . . . ?
C43 C44 C45 C46 -178.87(13) . . . . ?
C43 C44 C45 C50 0.5(2) . . . . ?
C50 C45 C46 C47 -0.8(2) . . . . ?
C44 C45 C46 C47 178.60(14) . . . . ?
C45 C46 C47 C48 0.3(2) . . . . ?
C46 C47 C48 C49 0.6(2) . . . . ?
C47 C48 C49 C50 -1.0(2) . . . . ?
C48 C49 C50 C45 0.5(2) . . . . ?
C48 C49 C50 C51 -178.92(14) . . . . ?
C46 C45 C50 C49 0.4(2) . . . . ?
C44 C45 C50 C49 -178.99(13) . . . . ?
C46 C45 C50 C51 179.82(13) . . . . ?
C44 C45 C50 C51 0.41(19) . . . . ?
C39 C38 C51 C50 -179.91(13) . . . . ?
C43 C38 C51 C50 -0.7(2) . . . . ?
Ca2 C38 C51 C50 -88.56(15) . . . . ?
Ca1 C38 C51 C50 88.17(15) . . . . ?
C49 C50 C51 C38 179.11(13) . . . . ?
C45 C50 C51 C38 -0.3(2) . . . . ?
C57 N3 C53 C54 176.13(14) . . . . ?
Ca2 N3 C53 C54 -2.1(2) . . . . ?
C57 N3 C53 C52 -3.9(2) . . . . ?
Ca2 N3 C53 C52 177.87(10) . . . . ?
N3 C53 C54 C55 1.9(3) . . . . ?
C52 C53 C54 C55 -178.05(15) . . . . ?
C73 N4 C55 C54 175.00(13) . . . . ?
Ca2 N4 C55 C54 -1.5(2) . . . . ?
C73 N4 C55 C56 -5.1(2) . . . . ?
Ca2 N4 C55 C56 178.38(10) . . . . ?
C53 C54 C55 N4 0.0(3) . . . . ?
C53 C54 C55 C56 -179.91(15) . . . . ?
C53 N3 C57 C62 107.15(15) . . . . ?
Ca2 N3 C57 C62 -74.28(13) . . . . ?
C53 N3 C57 C58 -78.66(17) . . . . ?
Ca2 N3 C57 C58 99.91(12) . . . . ?
C62 C57 C58 C59 0.8(2) . . . . ?
N3 C57 C58 C59 -173.21(13) . . . . ?
C62 C57 C58 C63 177.76(13) . . . . ?
N3 C57 C58 C63 3.69(19) . . . . ?
C57 C58 C59 C60 -0.6(2) . . . . ?
C63 C58 C59 C60 -177.46(14) . . . . ?
C58 C59 C60 C61 -0.4(2) . . . . ?
C59 C60 C61 C62 1.1(2) . . . . ?
C60 C61 C62 C57 -0.8(2) . . . . ?
C60 C61 C62 C68 -178.87(14) . . . . ?
C58 C57 C62 C61 -0.2(2) . . . . ?
N3 C57 C62 C61 173.95(13) . . . . ?
C58 C57 C62 C68 177.89(12) . . . . ?
N3 C57 C62 C68 -7.96(19) . . . . ?
C59 C58 C63 C64 88.69(17) . . . . ?
C57 C58 C63 C64 -88.13(16) . . . . ?
C59 C58 C63 C66 -35.8(2) . . . . ?
C57 C58 C63 C66 147.36(14) . . . . ?
C58 C63 C64 C65 165.57(15) . . . . ?
C66 C63 C64 C65 -68.1(2) . . . . ?
C58 C63 C66 C67 -62.8(2) . . . . ?
C64 C63 C66 C67 173.13(15) . . . . ?
C61 C62 C68 C69 -23.92(19) . . . . ?
C57 C62 C68 C69 158.04(13) . . . . ?
C61 C62 C68 C71 103.13(16) . . . . ?
C57 C62 C68 C71 -74.91(17) . . . . ?
C62 C68 C69 C70 -158.94(14) . . . . ?
C71 C68 C69 C70 73.94(17) . . . . ?
C62 C68 C71 C72 -54.02(19) . . . . ?
C69 C68 C71 C72 73.79(18) . . . . ?
C55 N4 C73 C74 109.55(16) . . . . ?
Ca2 N4 C73 C74 -73.22(14) . . . . ?
C55 N4 C73 C78 -76.40(18) . . . . ?
Ca2 N4 C73 C78 100.83(14) . . . . ?
C78 C73 C74 C75 -0.9(2) . . . . ?
N4 C73 C74 C75 173.14(16) . . . . ?
C78 C73 C74 C79 176.70(15) . . . . ?
N4 C73 C74 C79 -9.3(2) . . . . ?
C73 C74 C75 C76 -0.1(3) . . . . ?
C79 C74 C75 C76 -177.7(2) . . . . ?
C74 C75 C76 C77 1.0(4) . . . . ?
C75 C76 C77 C78 -0.9(4) . . . . ?
C76 C77 C78 C73 -0.1(3) . . . . ?
C76 C77 C78 C84A -171.9(5) . . . . ?
C76 C77 C78 C84B -163.9(12) . . . . ?
C76 C77 C78 C84 170.9(3) . . . . ?
C74 C73 C78 C77 1.0(3) . . . . ?
N4 C73 C78 C77 -172.97(17) . . . . ?
C74 C73 C78 C84A 172.9(6) . . . . ?
N4 C73 C78 C84A -1.1(6) . . . . ?
C74 C73 C78 C84B 165.7(14) . . . . ?
N4 C73 C78 C84B -8.2(14) . . . . ?
C74 C73 C78 C84 -169.2(3) . . . . ?
N4 C73 C78 C84 16.9(4) . . . . ?
C75 C74 C79 C80 -21.4(2) . . . . ?
C73 C74 C79 C80 161.10(14) . . . . ?
C75 C74 C79 C82 104.98(19) . . . . ?
C73 C74 C79 C82 -72.52(19) . . . . ?
C74 C79 C80 C81 -170.17(14) . . . . ?
C82 C79 C80 C81 63.61(18) . . . . ?
C74 C79 C82 C83 -59.7(2) . . . . ?
C80 C79 C82 C83 67.8(2) . . . . ?
C77 C78 C84 C87 -53.1(6) . . . . ?
C73 C78 C84 C87 117.2(5) . . . . ?
C77 C78 C84 C85 71.3(5) . . . . ?
C73 C78 C84 C85 -118.4(4) . . . . ?
C87 C84 C85 C86 -172.1(6) . . . . ?
C78 C84 C85 C86 60.5(7) . . . . ?
C85 C84 C87 C88 67.7(7) . . . . ?
C78 C84 C87 C88 -165.5(5) . . . . ?
C77 C78 C84A C87A -36.2(12) . . . . ?
C73 C78 C84A C87A 152.2(7) . . . . ?
C77 C78 C84A C85A 79.2(9) . . . . ?
C73 C78 C84A C85A -92.5(11) . . . . ?
C78 C84A C85A C86A 168.2(8) . . . . ?
C87A C84A C85A C86A -73.1(11) . . . . ?
C78 C84A C87A C88A -69.6(14) . . . . ?
C85A C84A C87A C88A 175.8(7) . . . . ?
C77 C78 C84B C87B -52(3) . . . . ?
C73 C78 C84B C87B 144(2) . . . . ?
C77 C78 C84B C85B 101(4) . . . . ?
C73 C78 C84B C85B -63(5) . . . . ?
C78 C84B C85B C86B -75(4) . . . . ?
C87B C84B C85B C86B 77(3) . . . . ?
C78 C84B C87B C88A -45(4) . . . . ?
C85B C84B C87B C88A 157(2) . . . . ?
C89 C90 C91 C92 -179.5(4) . . . . ?
C90 C91 C92 C93 -173.3(4) . . . . ?
C91 C92 C93 C94 -177.4(4) . . . . ?
C95 C96 C97 C97 -172.1(18) . . . 5_676 ?
C89A C90A C91A C92A 172.7(18) . . . . ?
C90A C91A C92A C93A -174(2) . . . . ?
C91A C92A C93A C94A 177.6(17) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.041



