#------------------------------------------------------------------------------
#$Date: 2025-08-30 01:19:54 +0300 (Sat, 30 Aug 2025) $
#$Revision: 301937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575571
loop_
_publ_author_name
'Jędrzkiewicz, Dawid'
'Morasch, Michael'
'Townrow, Oliver'
'Rösch, Bastian'
'Langer, Jens'
'Mathe, Zachary'
'Harder, Sjoerd'
_publ_section_title
;
 Trends in benzene inverse sandwich complexes of the alkaline-earth metals
 Mg, Ca, Sr and Ba
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05373K
_journal_year                    2025
_chemical_formula_moiety         '2(C92 H144 Ca2 N4), C5 H12'
_chemical_formula_sum            'C189 H300 Ca4 N8'
_chemical_formula_weight         2844.67
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4360(14)
_cell_length_b                   22.839(2)
_cell_length_c                   30.727(3)
_cell_measurement_reflns_used    15844
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6180
_cell_measurement_theta_min      3.4520
_cell_volume                     8643.8(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2016/6 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  29.00   1.00    4.00    --  -41.73  38.00-150.00   70
  2  ω    -66.00 -19.00   1.00    4.00    --  -41.73 125.00-180.00   47
  3  ω    -83.00  19.00   1.00    4.00    --  -41.73  19.00 150.00  102
  4  ω    108.00 173.00   1.00   16.00    --  104.33  77.00  60.00   65
  5  ω    101.00 157.00   1.00   16.00    --  104.33 125.00  90.00   56
  6  ω     22.00 101.00   1.00   16.00    --  104.33 -94.00  90.00   79
  7  ω    103.00 144.00   1.00   16.00    --  104.33  77.00-150.00   41
  8  ω     75.00 177.00   1.00   16.00    --  104.33  61.00 150.00  102
  9  ω    103.00 145.00   1.00   16.00    --  104.33  77.00  90.00   42
;
_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      -0.1221797000
_diffrn_orient_matrix_UB_12      -0.0121377000
_diffrn_orient_matrix_UB_13      -0.0009795000
_diffrn_orient_matrix_UB_21      -0.0266008000
_diffrn_orient_matrix_UB_22      0.0509269000
_diffrn_orient_matrix_UB_23      -0.0326001000
_diffrn_orient_matrix_UB_31      0.0029559000
_diffrn_orient_matrix_UB_32      -0.0425034000
_diffrn_orient_matrix_UB_33      -0.0387306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32013
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.682
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.000099(15)
_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   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+2.8979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14558
_reflns_number_total             16601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05373k2.cif
_cod_data_source_block           hasj220622a
_cod_database_code               1575571
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N Ca '
_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.
;
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.739
_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. Others
 Fixed Sof: C93(0.5) H93A(0.5) H93B(0.5) H93C(0.5) C94(0.5) H94A(0.5)
 H94B(0.5) C95(0.5) H95A(0.5) H95B(0.5) C96(0.5) H96A(0.5) H96B(0.5) C97(0.5)
 H97A(0.5) H97B(0.5) H97C(0.5)
3.a Ternary CH refined with riding coordinates:
 C24(H24), C29(H29), C40(H40), C45(H45), C67(H67), C72(H72), C83(H83), C88(H88)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,H32B), C41(H41A,
 H41B), C43(H43A,H43B), C46(H46A,H46B), C48(H48A,H48B), C68(H68A,H68B),
 C70(H70A,H70B), C73(H73A,H73B), C75(H75A,H75B), C84(H84A,H84B), C86(H86A,H86B),
  C89(H89A,H89B), C91(H91A,H91B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C36(H36), C37(H37), C38(H38), C63(H63),
 C64(H64), C65(H65), C79(H79), C80(H80), C81(H81)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C),
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C85(H85A,H85B,H85C), C87(H87A,H87B,
 H87C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C97(H97A,
 H97B,H97C)
;
_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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.600
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'
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 0.59542(2) 0.38142(2) 0.28405(2) 0.01514(6) Uani 1 1 d . . . . .
Ca2 Ca 0.64238(2) 0.29855(2) 0.41928(2) 0.01531(6) Uani 1 1 d . . . . .
N1 N 0.46250(8) 0.43047(4) 0.23339(3) 0.0147(2) Uani 1 1 d . . . . .
N2 N 0.69084(8) 0.40172(4) 0.22369(3) 0.0148(2) Uani 1 1 d . . . . .
N3 N 0.78131(8) 0.27808(4) 0.47870(3) 0.0159(2) Uani 1 1 d . . . . .
N4 N 0.54543(8) 0.25034(4) 0.47080(3) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.50543(10) 0.33907(5) 0.35154(4) 0.0165(2) Uani 1 1 d . . . . .
H1 H 0.4291(13) 0.3378(6) 0.3517(5) 0.019(4) Uiso 1 1 d . . . . .
C2 C 0.55475(10) 0.29169(5) 0.33248(4) 0.0185(2) Uani 1 1 d . . . . .
H2 H 0.5152(13) 0.2565(7) 0.3241(5) 0.026(4) Uiso 1 1 d . . . . .
C3 C 0.67619(11) 0.29030(6) 0.33754(4) 0.0194(3) Uani 1 1 d . . . . .
H3 H 0.7132(14) 0.2582(8) 0.3255(6) 0.033(4) Uiso 1 1 d . . . . .
C4 C 0.73361(10) 0.34111(6) 0.35185(4) 0.0181(2) Uani 1 1 d . . . . .
H4 H 0.8126(14) 0.3413(7) 0.3528(5) 0.029(4) Uiso 1 1 d . . . . .
C5 C 0.68238(10) 0.39165(6) 0.36537(4) 0.0191(2) Uani 1 1 d . . . . .
H5 H 0.7247(13) 0.4234(7) 0.3787(5) 0.026(4) Uiso 1 1 d . . . . .
C6 C 0.56413(10) 0.38742(5) 0.37017(4) 0.0176(2) Uani 1 1 d . . . . .
H6 H 0.5263(13) 0.4209(7) 0.3786(5) 0.024(4) Uiso 1 1 d . . . . .
C7 C 0.46351(10) 0.45267(5) 0.19350(4) 0.0157(2) Uani 1 1 d . . . . .
C8 C 0.55549(10) 0.44698(5) 0.17147(4) 0.0175(2) Uani 1 1 d . . . . .
H8 H 0.5454(12) 0.4627(6) 0.1426(5) 0.018(4) Uiso 1 1 d . . . . .
C9 C 0.66084(10) 0.42370(5) 0.18385(4) 0.0154(2) Uani 1 1 d . . . . .
C10 C 0.36780(10) 0.48695(5) 0.16546(4) 0.0182(2) Uani 1 1 d . . . . .
C11 C 0.26276(10) 0.49408(6) 0.18630(4) 0.0209(3) Uani 1 1 d . . . . .
H11A H 0.236621 0.455460 0.193978 0.031 Uiso 1 1 calc R U . . .
H11B H 0.207306 0.513213 0.165290 0.031 Uiso 1 1 calc R U . . .
H11C H 0.277533 0.518096 0.212879 0.031 Uiso 1 1 calc R U . . .
C12 C 0.33522(11) 0.45594(6) 0.12090(4) 0.0238(3) Uani 1 1 d . . . . .
H12A H 0.398156 0.454062 0.104947 0.036 Uiso 1 1 calc R U . . .
H12B H 0.276711 0.477919 0.103478 0.036 Uiso 1 1 calc R U . . .
H12C H 0.310131 0.416170 0.125998 0.036 Uiso 1 1 calc R U . . .
C13 C 0.40672(11) 0.54919(6) 0.15572(5) 0.0243(3) Uani 1 1 d . . . . .
H13A H 0.429618 0.569731 0.183456 0.036 Uiso 1 1 calc R U . . .
H13B H 0.347181 0.570780 0.138604 0.036 Uiso 1 1 calc R U . . .
H13C H 0.468051 0.546574 0.138922 0.036 Uiso 1 1 calc R U . . .
C14 C 0.73339(10) 0.42826(5) 0.14593(4) 0.0184(2) Uani 1 1 d . . . . .
C15 C 0.85074(10) 0.40592(6) 0.15660(4) 0.0220(3) Uani 1 1 d . . . . .
H15A H 0.886970 0.426196 0.182690 0.033 Uiso 1 1 calc R U . . .
H15B H 0.889937 0.413614 0.131634 0.033 Uiso 1 1 calc R U . . .
H15C H 0.850070 0.363707 0.162288 0.033 Uiso 1 1 calc R U . . .
C16 C 0.74000(11) 0.49287(6) 0.13157(4) 0.0228(3) Uani 1 1 d . . . . .
H16A H 0.667195 0.506920 0.119990 0.034 Uiso 1 1 calc R U . . .
H16B H 0.787387 0.495912 0.108692 0.034 Uiso 1 1 calc R U . . .
H16C H 0.769614 0.516747 0.156913 0.034 Uiso 1 1 calc R U . . .
C17 C 0.67977(11) 0.39319(6) 0.10569(4) 0.0238(3) Uani 1 1 d . . . . .
H17A H 0.673432 0.351988 0.113891 0.036 Uiso 1 1 calc R U . . .
H17B H 0.724504 0.396208 0.081913 0.036 Uiso 1 1 calc R U . . .
H17C H 0.607363 0.409109 0.095761 0.036 Uiso 1 1 calc R U . . .
C18 C 0.38054(9) 0.43566(5) 0.26116(4) 0.0142(2) Uani 1 1 d . . . . .
C19 C 0.31712(9) 0.38569(5) 0.26800(4) 0.0153(2) Uani 1 1 d . . . . .
C20 C 0.24631(10) 0.38906(5) 0.29948(4) 0.0173(2) Uani 1 1 d . . . . .
H20 H 0.202494 0.356149 0.304022 0.021 Uiso 1 1 calc R U . . .
C21 C 0.23836(10) 0.43909(6) 0.32420(4) 0.0186(2) Uani 1 1 d . . . . .
H21 H 0.189203 0.440393 0.345261 0.022 Uiso 1 1 calc R U . . .
C22 C 0.30242(10) 0.48737(5) 0.31816(4) 0.0179(2) Uani 1 1 d . . . . .
H22 H 0.297024 0.521486 0.335415 0.022 Uiso 1 1 calc R U . . .
C23 C 0.37458(9) 0.48673(5) 0.28720(4) 0.0156(2) Uani 1 1 d . . . . .
C24 C 0.32546(10) 0.32939(5) 0.24170(4) 0.0182(2) Uani 1 1 d . . . . .
H24 H 0.403645 0.325043 0.237909 0.022 Uiso 1 1 calc R U . . .
C25 C 0.29494(11) 0.27411(5) 0.26569(4) 0.0210(3) Uani 1 1 d . . . . .
H25A H 0.328676 0.276086 0.296781 0.025 Uiso 1 1 calc R U . . .
H25B H 0.215199 0.273084 0.265217 0.025 Uiso 1 1 calc R U . . .
C26 C 0.33116(12) 0.21776(6) 0.24524(5) 0.0297(3) Uani 1 1 d . . . . .
H26A H 0.292533 0.213576 0.215370 0.045 Uiso 1 1 calc R U . . .
H26B H 0.314698 0.184188 0.263046 0.045 Uiso 1 1 calc R U . . .
H26C H 0.409501 0.219372 0.244163 0.045 Uiso 1 1 calc R U . . .
C27 C 0.26152(11) 0.33407(6) 0.19501(4) 0.0239(3) Uani 1 1 d . . . . .
H27A H 0.289702 0.367936 0.179949 0.029 Uiso 1 1 calc R U . . .
H27B H 0.275601 0.298429 0.178355 0.029 Uiso 1 1 calc R U . . .
C28 C 0.13907(12) 0.34119(7) 0.19344(5) 0.0303(3) Uani 1 1 d . . . . .
H28A H 0.106687 0.351092 0.163443 0.045 Uiso 1 1 calc R U . . .
H28B H 0.124103 0.372589 0.213492 0.045 Uiso 1 1 calc R U . . .
H28C H 0.107760 0.304447 0.202366 0.045 Uiso 1 1 calc R U . . .
C29 C 0.44494(10) 0.53991(5) 0.28100(4) 0.0178(2) Uani 1 1 d . . . . .
H29 H 0.466687 0.536250 0.250977 0.021 Uiso 1 1 calc R U . . .
C30 C 0.55110(10) 0.54018(6) 0.31352(5) 0.0224(3) Uani 1 1 d . . . . .
H30A H 0.584251 0.500774 0.313430 0.027 Uiso 1 1 calc R U . . .
H30B H 0.602066 0.568139 0.302623 0.027 Uiso 1 1 calc R U . . .
C31 C 0.53992(13) 0.55623(7) 0.36080(5) 0.0318(3) Uani 1 1 d . . . . .
H31A H 0.512336 0.596331 0.361799 0.048 Uiso 1 1 calc R U . . .
H31B H 0.611022 0.553522 0.378937 0.048 Uiso 1 1 calc R U . . .
H31C H 0.489200 0.529160 0.372074 0.048 Uiso 1 1 calc R U . . .
C32 C 0.38217(11) 0.59788(5) 0.28141(5) 0.0243(3) Uani 1 1 d . . . . .
H32A H 0.314815 0.595164 0.260181 0.029 Uiso 1 1 calc R U . . .
H32B H 0.360967 0.603804 0.310988 0.029 Uiso 1 1 calc R U . . .
C33 C 0.44753(12) 0.65075(6) 0.26977(6) 0.0314(3) Uani 1 1 d . . . . .
H33A H 0.475547 0.643390 0.241994 0.047 Uiso 1 1 calc R U . . .
H33B H 0.508342 0.657397 0.293134 0.047 Uiso 1 1 calc R U . . .
H33C H 0.400688 0.685430 0.266723 0.047 Uiso 1 1 calc R U . . .
C34 C 0.79038(10) 0.37451(5) 0.24116(4) 0.0154(2) Uani 1 1 d . . . . .
C35 C 0.86409(10) 0.40477(5) 0.27287(4) 0.0169(2) Uani 1 1 d . . . . .
C36 C 0.95395(10) 0.37469(6) 0.29398(4) 0.0192(2) Uani 1 1 d . . . . .
H36 H 1.004937 0.395008 0.314436 0.023 Uiso 1 1 calc R U . . .
C37 C 0.97095(10) 0.31593(6) 0.28593(4) 0.0196(3) Uani 1 1 d . . . . .
H37 H 1.032487 0.296260 0.300932 0.024 Uiso 1 1 calc R U . . .
C38 C 0.89767(10) 0.28618(5) 0.25592(4) 0.0188(2) Uani 1 1 d . . . . .
H38 H 0.909131 0.245787 0.250764 0.023 Uiso 1 1 calc R U . . .
C39 C 0.80735(10) 0.31405(5) 0.23305(4) 0.0167(2) Uani 1 1 d . . . . .
C40 C 0.84719(10) 0.46915(5) 0.28394(4) 0.0195(3) Uani 1 1 d . . . . .
H40 H 0.767066 0.475387 0.281951 0.023 Uiso 1 1 calc R U . . .
C41 C 0.89670(11) 0.48475(6) 0.33133(4) 0.0214(3) Uani 1 1 d . . . . .
H41A H 0.873612 0.455044 0.351600 0.026 Uiso 1 1 calc R U . . .
H41B H 0.976815 0.482934 0.333571 0.026 Uiso 1 1 calc R U . . .
C42 C 0.86421(12) 0.54516(7) 0.34599(5) 0.0322(3) Uani 1 1 d . . . . .
H42A H 0.894979 0.575212 0.328576 0.048 Uiso 1 1 calc R U . . .
H42B H 0.891867 0.550649 0.377164 0.048 Uiso 1 1 calc R U . . .
H42C H 0.784889 0.548487 0.341677 0.048 Uiso 1 1 calc R U . . .
C43 C 0.88818(12) 0.51082(6) 0.25028(5) 0.0260(3) Uani 1 1 d . . . . .
H43A H 0.851526 0.500538 0.220601 0.031 Uiso 1 1 calc R U . . .
H43B H 0.866519 0.551291 0.256693 0.031 Uiso 1 1 calc R U . . .
C44 C 1.01033(13) 0.50963(7) 0.24971(5) 0.0351(3) Uani 1 1 d . . . . .
H44A H 1.028621 0.534618 0.225856 0.053 Uiso 1 1 calc R U . . .
H44B H 1.033560 0.469384 0.245042 0.053 Uiso 1 1 calc R U . . .
H44C H 1.047471 0.524127 0.277846 0.053 Uiso 1 1 calc R U . . .
C45 C 0.73139(10) 0.28063(5) 0.19850(4) 0.0186(2) Uani 1 1 d . . . . .
H45 H 0.698968 0.310123 0.176445 0.022 Uiso 1 1 calc R U . . .
C46 C 0.63578(11) 0.25120(6) 0.21735(4) 0.0229(3) Uani 1 1 d . . . . .
H46A H 0.606063 0.279444 0.237031 0.027 Uiso 1 1 calc R U . . .
H46B H 0.577739 0.242670 0.192741 0.027 Uiso 1 1 calc R U . . .
C47 C 0.66382(13) 0.19474(6) 0.24279(5) 0.0297(3) Uani 1 1 d . . . . .
H47A H 0.680364 0.163986 0.222479 0.045 Uiso 1 1 calc R U . . .
H47B H 0.601956 0.182621 0.257253 0.045 Uiso 1 1 calc R U . . .
H47C H 0.727178 0.201281 0.264992 0.045 Uiso 1 1 calc R U . . .
C48 C 0.79528(11) 0.23695(6) 0.17367(4) 0.0235(3) Uani 1 1 d . . . . .
H48A H 0.860272 0.256952 0.165531 0.028 Uiso 1 1 calc R U . . .
H48B H 0.820664 0.204338 0.193710 0.028 Uiso 1 1 calc R U . . .
C49 C 0.73051(13) 0.21173(7) 0.13236(5) 0.0325(3) Uani 1 1 d . . . . .
H49A H 0.710243 0.243292 0.111210 0.049 Uiso 1 1 calc R U . . .
H49B H 0.664744 0.192852 0.139883 0.049 Uiso 1 1 calc R U . . .
H49C H 0.774781 0.182786 0.119363 0.049 Uiso 1 1 calc R U . . .
C50 C 0.77946(10) 0.25601(5) 0.51868(4) 0.0178(2) Uani 1 1 d . . . . .
C51 C 0.68310(11) 0.23388(6) 0.53178(4) 0.0194(3) Uani 1 1 d . . . . .
H51 H 0.6937(12) 0.2185(6) 0.5611(5) 0.020(4) Uiso 1 1 d . . . . .
C52 C 0.57512(10) 0.22918(5) 0.51088(4) 0.0164(2) Uani 1 1 d . . . . .
C53 C 0.87961(11) 0.24995(6) 0.55582(4) 0.0234(3) Uani 1 1 d . . . . .
C54 C 0.98975(11) 0.26987(6) 0.54369(5) 0.0280(3) Uani 1 1 d . . . . .
H54A H 1.004014 0.249571 0.516976 0.042 Uiso 1 1 calc R U . . .
H54B H 1.047229 0.260511 0.567829 0.042 Uiso 1 1 calc R U . . .
H54C H 0.988233 0.312226 0.538540 0.042 Uiso 1 1 calc R U . . .
C55 C 0.85852(12) 0.28536(7) 0.59653(5) 0.0300(3) Uani 1 1 d . . . . .
H55A H 0.850493 0.326901 0.588769 0.045 Uiso 1 1 calc R U . . .
H55B H 0.919804 0.280406 0.619958 0.045 Uiso 1 1 calc R U . . .
H55C H 0.791880 0.271275 0.606734 0.045 Uiso 1 1 calc R U . . .
C56 C 0.89325(12) 0.18497(6) 0.56972(5) 0.0307(3) Uani 1 1 d . . . . .
H56A H 0.826882 0.171256 0.580346 0.046 Uiso 1 1 calc R U . . .
H56B H 0.954712 0.181158 0.593205 0.046 Uiso 1 1 calc R U . . .
H56C H 0.906804 0.161350 0.544410 0.046 Uiso 1 1 calc R U . . .
C57 C 0.49943(11) 0.19692(6) 0.54026(4) 0.0202(3) Uani 1 1 d . . . . .
C58 C 0.37931(11) 0.19100(6) 0.52097(4) 0.0236(3) Uani 1 1 d . . . . .
H58A H 0.349039 0.229887 0.513402 0.035 Uiso 1 1 calc R U . . .
H58B H 0.339267 0.172712 0.542710 0.035 Uiso 1 1 calc R U . . .
H58C H 0.372953 0.166628 0.494493 0.035 Uiso 1 1 calc R U . . .
C59 C 0.54255(12) 0.13432(6) 0.55027(5) 0.0263(3) Uani 1 1 d . . . . .
H59A H 0.542399 0.112784 0.522679 0.039 Uiso 1 1 calc R U . . .
H59B H 0.495862 0.114151 0.568696 0.039 Uiso 1 1 calc R U . . .
H59C H 0.616785 0.136259 0.565807 0.039 Uiso 1 1 calc R U . . .
C60 C 0.50243(12) 0.22944(6) 0.58463(4) 0.0259(3) Uani 1 1 d . . . . .
H60A H 0.576942 0.229749 0.599969 0.039 Uiso 1 1 calc R U . . .
H60B H 0.454971 0.209364 0.602777 0.039 Uiso 1 1 calc R U . . .
H60C H 0.477277 0.269790 0.579216 0.039 Uiso 1 1 calc R U . . .
C61 C 0.86897(9) 0.30666(5) 0.46213(4) 0.0158(2) Uani 1 1 d . . . . .
C62 C 0.89246(10) 0.36633(5) 0.47285(4) 0.0175(2) Uani 1 1 d . . . . .
C63 C 0.96852(10) 0.39558(5) 0.45163(4) 0.0197(3) Uani 1 1 d . . . . .
H63 H 0.985003 0.435338 0.458781 0.024 Uiso 1 1 calc R U . . .
C64 C 1.02073(10) 0.36794(6) 0.42029(4) 0.0204(3) Uani 1 1 d . . . . .
H64 H 1.072644 0.388569 0.406224 0.024 Uiso 1 1 calc R U . . .
C65 C 0.99675(10) 0.31002(5) 0.40959(4) 0.0192(2) Uani 1 1 d . . . . .
H65 H 1.033325 0.291202 0.388277 0.023 Uiso 1 1 calc R U . . .
C66 C 0.92028(10) 0.27868(5) 0.42932(4) 0.0170(2) Uani 1 1 d . . . . .
C67 C 0.83452(10) 0.39772(5) 0.50654(4) 0.0190(2) Uani 1 1 d . . . . .
H67 H 0.806027 0.366638 0.524822 0.023 Uiso 1 1 calc R U . . .
C68 C 0.73512(11) 0.43223(6) 0.48443(4) 0.0213(3) Uani 1 1 d . . . . .
H68A H 0.692561 0.406409 0.462594 0.026 Uiso 1 1 calc R U . . .
H68B H 0.688555 0.441899 0.507093 0.026 Uiso 1 1 calc R U . . .
C69 C 0.76043(12) 0.48872(6) 0.46144(5) 0.0284(3) Uani 1 1 d . . . . .
H69A H 0.809347 0.480213 0.439826 0.043 Uiso 1 1 calc R U . . .
H69B H 0.795348 0.516572 0.483211 0.043 Uiso 1 1 calc R U . . .
H69C H 0.692874 0.505701 0.446507 0.043 Uiso 1 1 calc R U . . .
C70 C 0.91193(11) 0.43582(6) 0.53819(4) 0.0251(3) Uani 1 1 d . . . . .
H70A H 0.973730 0.411383 0.551365 0.030 Uiso 1 1 calc R U . . .
H70B H 0.941379 0.467373 0.521162 0.030 Uiso 1 1 calc R U . . .
C71 C 0.85842(12) 0.46342(7) 0.57507(5) 0.0305(3) Uani 1 1 d . . . . .
H71A H 0.803527 0.491776 0.562573 0.046 Uiso 1 1 calc R U . . .
H71B H 0.913629 0.483411 0.595666 0.046 Uiso 1 1 calc R U . . .
H71C H 0.823772 0.432801 0.590632 0.046 Uiso 1 1 calc R U . . .
C72 C 0.89308(10) 0.21553(5) 0.41548(4) 0.0197(3) Uani 1 1 d . . . . .
H72 H 0.813217 0.210724 0.415648 0.024 Uiso 1 1 calc R U . . .
C73 C 0.91454(11) 0.20188(5) 0.36849(4) 0.0212(3) Uani 1 1 d . . . . .
H73A H 0.891122 0.235666 0.349313 0.025 Uiso 1 1 calc R U . . .
H73B H 0.993549 0.196572 0.368480 0.025 Uiso 1 1 calc R U . . .
C74 C 0.85532(12) 0.14703(6) 0.34957(5) 0.0277(3) Uani 1 1 d . . . . .
H74A H 0.872938 0.139845 0.319919 0.042 Uiso 1 1 calc R U . . .
H74B H 0.776820 0.152663 0.348275 0.042 Uiso 1 1 calc R U . . .
H74C H 0.878189 0.113383 0.368391 0.042 Uiso 1 1 calc R U . . .
C75 C 0.94930(12) 0.17103(6) 0.44882(5) 0.0271(3) Uani 1 1 d . . . . .
H75A H 0.926044 0.178845 0.477814 0.032 Uiso 1 1 calc R U . . .
H75B H 0.923865 0.131269 0.439619 0.032 Uiso 1 1 calc R U . . .
C76 C 1.07287(13) 0.17166(7) 0.45415(5) 0.0347(3) Uani 1 1 d . . . . .
H76A H 1.097440 0.156553 0.427344 0.052 Uiso 1 1 calc R U . . .
H76B H 1.101689 0.146968 0.479146 0.052 Uiso 1 1 calc R U . . .
H76C H 1.098999 0.211870 0.459394 0.052 Uiso 1 1 calc R U . . .
C77 C 0.44322(10) 0.24534(5) 0.44390(4) 0.0147(2) Uani 1 1 d . . . . .
C78 C 0.41719(10) 0.19401(5) 0.41844(4) 0.0166(2) Uani 1 1 d . . . . .
C79 C 0.32334(10) 0.19378(5) 0.38788(4) 0.0194(3) Uani 1 1 d . . . . .
H79 H 0.305113 0.159606 0.370827 0.023 Uiso 1 1 calc R U . . .
C80 C 0.25608(10) 0.24223(6) 0.38182(4) 0.0204(3) Uani 1 1 d . . . . .
H80 H 0.192144 0.241090 0.360975 0.024 Uiso 1 1 calc R U . . .
C81 C 0.28248(10) 0.29231(5) 0.40628(4) 0.0185(2) Uani 1 1 d . . . . .
H81 H 0.235999 0.325415 0.401914 0.022 Uiso 1 1 calc R U . . .
C82 C 0.37560(10) 0.29543(5) 0.43719(4) 0.0158(2) Uani 1 1 d . . . . .
C83 C 0.49002(10) 0.14030(5) 0.42478(4) 0.0184(2) Uani 1 1 d . . . . .
H83 H 0.532912 0.143809 0.454689 0.022 Uiso 1 1 calc R U . . .
C84 C 0.57291(11) 0.13849(5) 0.39181(4) 0.0210(3) Uani 1 1 d . . . . .
H84A H 0.608319 0.177299 0.391698 0.025 Uiso 1 1 calc R U . . .
H84B H 0.629880 0.109555 0.402345 0.025 Uiso 1 1 calc R U . . .
C85 C 0.52642(12) 0.12297(6) 0.34475(5) 0.0282(3) Uani 1 1 d . . . . .
H85A H 0.584437 0.124036 0.326184 0.042 Uiso 1 1 calc R U . . .
H85B H 0.469940 0.151295 0.333774 0.042 Uiso 1 1 calc R U . . .
H85C H 0.494959 0.083577 0.344028 0.042 Uiso 1 1 calc R U . . .
C86 C 0.42323(12) 0.08337(6) 0.42482(5) 0.0251(3) Uani 1 1 d . . . . .
H86A H 0.371971 0.087257 0.446608 0.030 Uiso 1 1 calc R U . . .
H86B H 0.379788 0.078423 0.395537 0.030 Uiso 1 1 calc R U . . .
C87 C 0.49201(14) 0.02859(6) 0.43553(6) 0.0344(3) Uani 1 1 d . . . . .
H87A H 0.535179 0.020966 0.411754 0.052 Uiso 1 1 calc R U . . .
H87B H 0.444428 -0.004929 0.438605 0.052 Uiso 1 1 calc R U . . .
H87C H 0.540601 0.034531 0.463108 0.052 Uiso 1 1 calc R U . . .
C88 C 0.40387(10) 0.35205(5) 0.46263(4) 0.0174(2) Uani 1 1 d . . . . .
H88 H 0.484870 0.355011 0.467103 0.021 Uiso 1 1 calc R U . . .
C89 C 0.36137(10) 0.40692(5) 0.43695(4) 0.0181(2) Uani 1 1 d . . . . .
H89A H 0.369099 0.401627 0.405550 0.022 Uiso 1 1 calc R U . . .
H89B H 0.283172 0.411756 0.439099 0.022 Uiso 1 1 calc R U . . .
C90 C 0.42201(11) 0.46208(6) 0.45412(5) 0.0228(3) Uani 1 1 d . . . . .
H90A H 0.392998 0.495845 0.436618 0.034 Uiso 1 1 calc R U . . .
H90B H 0.499410 0.457626 0.451837 0.034 Uiso 1 1 calc R U . . .
H90C H 0.412591 0.468223 0.484928 0.034 Uiso 1 1 calc R U . . .
C91 C 0.36856(11) 0.35077(6) 0.50877(4) 0.0226(3) Uani 1 1 d . . . . .
H91A H 0.407168 0.318327 0.525657 0.027 Uiso 1 1 calc R U . . .
H91B H 0.391959 0.387753 0.524030 0.027 Uiso 1 1 calc R U . . .
C92 C 0.24687(12) 0.34317(6) 0.50951(5) 0.0266(3) Uani 1 1 d . . . . .
H92A H 0.207799 0.376325 0.494494 0.040 Uiso 1 1 calc R U . . .
H92B H 0.232267 0.341605 0.540023 0.040 Uiso 1 1 calc R U . . .
H92C H 0.222430 0.306709 0.494482 0.040 Uiso 1 1 calc R U . . .
C93 C 0.7988(5) -0.0179(2) 0.50586(14) 0.0604(12) Uani 0.5 1 d . . P A -1
H93A H 0.786355 -0.049948 0.484583 0.091 Uiso 0.5 1 calc R U P A -1
H93B H 0.734524 0.007383 0.503253 0.091 Uiso 0.5 1 calc R U P A -1
H93C H 0.812634 -0.033991 0.535658 0.091 Uiso 0.5 1 calc R U P A -1
C94 C 0.8928(7) 0.0164(3) 0.49701(17) 0.075(2) Uani 0.5 1 d . . P A -1
H94A H 0.902633 0.049819 0.517735 0.090 Uiso 0.5 1 calc R U P A -1
H94B H 0.878030 0.032626 0.466886 0.090 Uiso 0.5 1 calc R U P A -1
C95 C 0.9972(5) -0.01870(16) 0.50124(19) 0.0667(13) Uani 0.5 1 d . . P A -1
H95A H 0.985637 -0.051528 0.480074 0.080 Uiso 0.5 1 calc R U P A -1
H95B H 1.008179 -0.036134 0.531024 0.080 Uiso 0.5 1 calc R U P A -1
C96 C 1.1039(7) 0.0118(3) 0.49421(17) 0.077(2) Uani 0.5 1 d . . P A -1
H96A H 1.095507 0.028106 0.464080 0.093 Uiso 0.5 1 calc R U P A -1
H96B H 1.116666 0.044956 0.515015 0.093 Uiso 0.5 1 calc R U P A -1
C97 C 1.2025(5) -0.0278(3) 0.50037(15) 0.0756(16) Uani 0.5 1 d . . P A -1
H97A H 1.190145 -0.061321 0.480430 0.113 Uiso 0.5 1 calc R U P A -1
H97B H 1.215130 -0.041718 0.530814 0.113 Uiso 0.5 1 calc R U P A -1
H97C H 1.266189 -0.005869 0.493870 0.113 Uiso 0.5 1 calc R U P A -1
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -15 -2 0.0572
1 -10 -15 0.0627
0 12 -12 0.0460
-1 14 -3 0.0461
-1 13 10 0.0519
0 -10 14 0.0630
-8 3 8 0.0831
0 10 15 0.0466
8 -3 -8 0.0971
6 -6 -13 0.0796
-3 13 2 0.0587
2 8 -16 0.0541
2 -4 -19 0.0612
0 -13 -8 0.0560
-1 -14 4 0.0560
-2 -2 20 0.0859
-7 -8 6 0.0870
7 4 -12 0.0838
6 -1 -16 0.0730
-7 3 -7 0.1077
-6 9 6 0.0743
0 2 -19 0.0679
1 13 7 0.0495
4 10 -11 0.0534
4 4 -17 0.0562
-2 3 -18 0.0751
-3 9 -13 0.0723
0 -6 -18 0.0652
-8 -3 6 0.0877
1 15 1 0.0417
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 C1 110.47(4) . . ?
N1 Ca1 C2 124.49(4) . . ?
N1 Ca1 C3 155.00(4) . . ?
N1 Ca1 C4 169.12(4) . . ?
N1 Ca1 C5 138.18(4) . . ?
N1 Ca1 C6 115.46(4) . . ?
N1 Ca1 C18 28.60(3) . . ?
N1 Ca1 C34 105.93(3) . . ?
N2 Ca1 N1 77.02(4) . . ?
N2 Ca1 C1 169.36(4) . . ?
N2 Ca1 C2 138.59(4) . . ?
N2 Ca1 C3 115.60(4) . . ?
N2 Ca1 C4 109.76(4) . . ?
N2 Ca1 C5 123.14(4) . . ?
N2 Ca1 C6 153.89(4) . . ?
N2 Ca1 C18 105.40(3) . . ?
N2 Ca1 C34 28.93(3) . . ?
C1 Ca1 C3 54.57(4) . . ?
C1 Ca1 C4 64.12(4) . . ?
C1 Ca1 C6 30.06(4) . . ?
C1 Ca1 C18 82.76(4) . . ?
C1 Ca1 C34 142.59(4) . . ?
C2 Ca1 C1 30.89(4) . . ?
C2 Ca1 C3 32.22(4) . . ?
C2 Ca1 C4 56.12(4) . . ?
C2 Ca1 C6 54.90(4) . . ?
C2 Ca1 C18 103.00(4) . . ?
C2 Ca1 C34 116.81(4) . . ?
C3 Ca1 C18 134.87(4) . . ?
C3 Ca1 C34 88.35(4) . . ?
C4 Ca1 C3 29.87(4) . . ?
C4 Ca1 C6 54.87(4) . . ?
C4 Ca1 C18 142.77(4) . . ?
C4 Ca1 C34 81.29(4) . . ?
C5 Ca1 C1 56.49(4) . . ?
C5 Ca1 C2 67.11(4) . . ?
C5 Ca1 C3 54.81(4) . . ?
C5 Ca1 C4 30.97(4) . . ?
C5 Ca1 C6 32.63(4) . . ?
C5 Ca1 C18 115.91(4) . . ?
C5 Ca1 C34 100.25(4) . . ?
C6 Ca1 C3 63.17(4) . . ?
C6 Ca1 C18 87.96(4) . . ?
C6 Ca1 C34 132.72(4) . . ?
C34 Ca1 C18 134.31(3) . . ?
N3 Ca2 N4 77.31(4) . . ?
N3 Ca2 C1 169.94(4) . . ?
N3 Ca2 C2 152.07(4) . . ?
N3 Ca2 C3 121.85(4) . . ?
N3 Ca2 C4 108.94(4) . . ?
N3 Ca2 C5 115.87(4) . . ?
N3 Ca2 C6 139.68(4) . . ?
N3 Ca2 C61 28.55(3) . . ?
N3 Ca2 C77 105.58(4) . . ?
N4 Ca2 C1 110.55(4) . . ?
N4 Ca2 C2 116.69(4) . . ?
N4 Ca2 C3 140.18(4) . . ?
N4 Ca2 C4 170.75(4) . . ?
N4 Ca2 C5 153.57(4) . . ?
N4 Ca2 C6 123.70(4) . . ?
N4 Ca2 C61 105.79(4) . . ?
N4 Ca2 C77 28.49(3) . . ?
C1 Ca2 C2 30.18(4) . . ?
C1 Ca2 C4 64.11(4) . . ?
C1 Ca2 C5 54.37(4) . . ?
C1 Ca2 C61 142.68(4) . . ?
C1 Ca2 C77 82.80(4) . . ?
C2 Ca2 C5 62.89(4) . . ?
C2 Ca2 C61 131.69(4) . . ?
C2 Ca2 C77 89.48(4) . . ?
C3 Ca2 C1 56.24(4) . . ?
C3 Ca2 C2 32.36(4) . . ?
C3 Ca2 C4 30.69(4) . . ?
C3 Ca2 C5 54.30(4) . . ?
C3 Ca2 C6 66.43(4) . . ?
C3 Ca2 C61 99.40(4) . . ?
C3 Ca2 C77 118.00(4) . . ?
C4 Ca2 C2 54.72(4) . . ?
C4 Ca2 C5 29.82(4) . . ?
C4 Ca2 C61 80.90(4) . . ?
C4 Ca2 C77 143.92(4) . . ?
C5 Ca2 C61 88.82(4) . . ?
C5 Ca2 C77 133.87(4) . . ?
C6 Ca2 C1 30.66(4) . . ?
C6 Ca2 C2 54.63(4) . . ?
C6 Ca2 C4 55.92(4) . . ?
C6 Ca2 C5 32.03(4) . . ?
C6 Ca2 C61 117.54(4) . . ?
C6 Ca2 C77 101.97(4) . . ?
C61 Ca2 C77 134.13(3) . . ?
C7 N1 Ca1 133.39(8) . . ?
C7 N1 C18 128.39(10) . . ?
C18 N1 Ca1 97.87(7) . . ?
C9 N2 Ca1 133.21(8) . . ?
C9 N2 C34 129.22(10) . . ?
C34 N2 Ca1 97.01(7) . . ?
C50 N3 Ca2 132.78(8) . . ?
C50 N3 C61 127.98(10) . . ?
C61 N3 Ca2 98.40(7) . . ?
C52 N4 Ca2 133.01(8) . . ?
C52 N4 C77 128.47(10) . . ?
C77 N4 Ca2 98.30(7) . . ?
Ca1 C1 H1 122.7(9) . . ?
Ca2 C1 Ca1 116.16(5) . . ?
Ca2 C1 H1 121.1(9) . . ?
C2 C1 Ca1 72.69(7) . . ?
C2 C1 Ca2 77.90(7) . . ?
C2 C1 H1 118.0(9) . . ?
C6 C1 Ca1 77.36(7) . . ?
C6 C1 Ca2 73.39(7) . . ?
C6 C1 H1 119.2(9) . . ?
C6 C1 C2 122.83(11) . . ?
Ca1 C2 Ca2 115.17(5) . . ?
Ca1 C2 H2 129.5(9) . . ?
Ca2 C2 H2 115.3(9) . . ?
C1 C2 Ca1 76.42(7) . . ?
C1 C2 Ca2 71.92(7) . . ?
C1 C2 H2 121.2(10) . . ?
C1 C2 C3 117.61(11) . . ?
C3 C2 Ca1 78.75(7) . . ?
C3 C2 Ca2 68.93(7) . . ?
C3 C2 H2 118.9(10) . . ?
Ca1 C3 H3 120.0(10) . . ?
Ca2 C3 Ca1 115.20(5) . . ?
Ca2 C3 H3 124.8(10) . . ?
C2 C3 Ca1 69.04(7) . . ?
C2 C3 Ca2 78.71(7) . . ?
C2 C3 H3 120.2(10) . . ?
C4 C3 Ca1 71.91(7) . . ?
C4 C3 Ca2 77.35(7) . . ?
C4 C3 C2 118.56(11) . . ?
C4 C3 H3 120.0(10) . . ?
Ca1 C4 Ca2 115.61(5) . . ?
Ca1 C4 H4 123.8(10) . . ?
Ca2 C4 H4 120.6(10) . . ?
C3 C4 Ca1 78.22(7) . . ?
C3 C4 Ca2 71.95(7) . . ?
C3 C4 H4 118.6(10) . . ?
C3 C4 C5 122.66(12) . . ?
C5 C4 Ca1 71.31(7) . . ?
C5 C4 Ca2 79.17(7) . . ?
C5 C4 H4 118.7(10) . . ?
Ca1 C5 Ca2 114.83(5) . . ?
Ca1 C5 H5 127.9(10) . . ?
Ca2 C5 H5 117.3(10) . . ?
C4 C5 Ca1 77.72(7) . . ?
C4 C5 Ca2 71.01(7) . . ?
C4 C5 H5 120.2(10) . . ?
C4 C5 C6 117.74(11) . . ?
C6 C5 Ca1 78.75(7) . . ?
C6 C5 Ca2 68.55(7) . . ?
C6 C5 H5 119.8(10) . . ?
Ca1 C6 H6 116.4(9) . . ?
Ca2 C6 Ca1 115.20(5) . . ?
Ca2 C6 H6 128.4(9) . . ?
C1 C6 Ca1 72.58(7) . . ?
C1 C6 Ca2 75.95(7) . . ?
C1 C6 C5 118.21(11) . . ?
C1 C6 H6 119.6(10) . . ?
C5 C6 Ca1 68.62(7) . . ?
C5 C6 Ca2 79.42(7) . . ?
C5 C6 H6 120.2(10) . . ?
N1 C7 C8 121.22(11) . . ?
N1 C7 C10 126.22(11) . . ?
C8 C7 C10 112.57(10) . . ?
C7 C8 H8 113.7(9) . . ?
C7 C8 C9 133.29(11) . . ?
C9 C8 H8 113.0(9) . . ?
N2 C9 C8 121.42(11) . . ?
N2 C9 C14 126.24(11) . . ?
C8 C9 C14 112.33(10) . . ?
C11 C10 C7 116.40(10) . . ?
C11 C10 C12 106.44(10) . . ?
C11 C10 C13 106.83(10) . . ?
C12 C10 C7 110.02(10) . . ?
C13 C10 C7 109.24(10) . . ?
C13 C10 C12 107.52(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C9 116.38(10) . . ?
C15 C14 C16 106.94(10) . . ?
C15 C14 C17 106.90(10) . . ?
C16 C14 C9 109.48(10) . . ?
C17 C14 C9 109.28(10) . . ?
C17 C14 C16 107.50(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 Ca1 53.53(5) . . ?
N1 C18 C23 120.22(10) . . ?
C19 C18 Ca1 97.53(7) . . ?
C19 C18 N1 118.75(10) . . ?
C19 C18 C23 120.20(11) . . ?
C23 C18 Ca1 109.09(7) . . ?
C18 C19 C24 121.21(11) . . ?
C20 C19 C18 118.32(11) . . ?
C20 C19 C24 120.48(11) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.70(11) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.81(11) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.20(11) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C29 120.52(11) . . ?
C22 C23 C18 118.73(11) . . ?
C22 C23 C29 120.75(11) . . ?
C19 C24 H24 106.4 . . ?
C19 C24 C25 113.47(10) . . ?
C19 C24 C27 111.63(10) . . ?
C25 C24 H24 106.4 . . ?
C25 C24 C27 111.89(10) . . ?
C27 C24 H24 106.4 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.87(11) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 108.6 . . ?
C24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 C24 114.87(11) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29 106.4 . . ?
C23 C29 C30 112.16(10) . . ?
C23 C29 C32 112.60(10) . . ?
C30 C29 H29 106.4 . . ?
C32 C29 H29 106.4 . . ?
C32 C29 C30 112.43(10) . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 C29 115.87(11) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.0 . . ?
C29 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C29 113.09(11) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 Ca1 54.07(6) . . ?
N2 C34 C39 119.99(11) . . ?
C35 C34 Ca1 99.30(7) . . ?
C35 C34 N2 119.44(11) . . ?
C35 C34 C39 119.63(11) . . ?
C39 C34 Ca1 106.49(8) . . ?
C34 C35 C40 121.62(11) . . ?
C36 C35 C34 118.64(11) . . ?
C36 C35 C40 119.74(11) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.78(12) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.48(12) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.54(12) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C45 120.98(11) . . ?
C38 C39 C34 118.89(11) . . ?
C38 C39 C45 120.07(11) . . ?
C35 C40 H40 106.8 . . ?
C35 C40 C41 112.51(10) . . ?
C35 C40 C43 112.05(11) . . ?
C41 C40 H40 106.8 . . ?
C41 C40 C43 111.37(11) . . ?
C43 C40 H40 106.8 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.64(11) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 108.6 . . ?
C40 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C40 114.79(11) . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
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 . . ?
C39 C45 H45 106.7 . . ?
C39 C45 C46 113.04(10) . . ?
C39 C45 C48 110.88(10) . . ?
C46 C45 H45 106.7 . . ?
C48 C45 H45 106.7 . . ?
C48 C45 C46 112.31(11) . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 C45 115.27(11) . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 108.7 . . ?
C45 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C45 114.12(11) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 C51 121.53(11) . . ?
N3 C50 C53 126.12(11) . . ?
C51 C50 C53 112.34(11) . . ?
C50 C51 H51 112.8(9) . . ?
C50 C51 C52 133.70(12) . . ?
C52 C51 H51 113.5(9) . . ?
N4 C52 C51 121.36(11) . . ?
N4 C52 C57 126.21(11) . . ?
C51 C52 C57 112.43(10) . . ?
C54 C53 C50 116.13(11) . . ?
C54 C53 C55 107.36(12) . . ?
C54 C53 C56 106.46(11) . . ?
C55 C53 C50 109.62(11) . . ?
C55 C53 C56 107.67(12) . . ?
C56 C53 C50 109.27(11) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C52 116.54(10) . . ?
C58 C57 C59 106.76(11) . . ?
C58 C57 C60 106.63(11) . . ?
C59 C57 C52 109.22(10) . . ?
C59 C57 C60 107.66(11) . . ?
C60 C57 C52 109.67(10) . . ?
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 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N3 C61 Ca2 53.05(6) . . ?
C62 C61 Ca2 108.47(8) . . ?
C62 C61 N3 119.94(11) . . ?
C66 C61 Ca2 98.65(7) . . ?
C66 C61 N3 119.32(11) . . ?
C66 C61 C62 119.89(11) . . ?
C61 C62 C67 120.54(11) . . ?
C63 C62 C61 118.84(11) . . ?
C63 C62 C67 120.62(11) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.39(12) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.59(12) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.62(12) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C72 121.28(11) . . ?
C65 C66 C61 118.61(11) . . ?
C65 C66 C72 120.10(11) . . ?
C62 C67 H67 106.6 . . ?
C62 C67 C68 111.56(10) . . ?
C62 C67 C70 112.50(11) . . ?
C68 C67 H67 106.6 . . ?
C70 C67 H67 106.6 . . ?
C70 C67 C68 112.51(10) . . ?
C67 C68 H68A 108.4 . . ?
C67 C68 H68B 108.4 . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 C67 115.61(11) . . ?
C69 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
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 . . ?
C67 C70 H70A 108.8 . . ?
C67 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 C67 113.79(11) . . ?
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 . . ?
C66 C72 H72 106.5 . . ?
C66 C72 C73 113.12(10) . . ?
C66 C72 C75 112.01(11) . . ?
C73 C72 H72 106.5 . . ?
C73 C72 C75 111.68(11) . . ?
C75 C72 H72 106.5 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 112.77(11) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
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 . . ?
C72 C75 H75A 108.5 . . ?
C72 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C76 C75 C72 115.08(12) . . ?
C76 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
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 . . ?
N4 C77 Ca2 53.21(5) . . ?
C78 C77 Ca2 109.52(8) . . ?
C78 C77 N4 120.23(11) . . ?
C82 C77 Ca2 97.61(7) . . ?
C82 C77 N4 118.97(10) . . ?
C82 C77 C78 119.98(11) . . ?
C77 C78 C83 120.53(11) . . ?
C79 C78 C77 118.68(11) . . ?
C79 C78 C83 120.79(11) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 C78 121.48(12) . . ?
C80 C79 H79 119.3 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.62(12) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.67(12) . . ?
C82 C81 H81 119.2 . . ?
C77 C82 C88 121.25(11) . . ?
C81 C82 C77 118.55(11) . . ?
C81 C82 C88 120.19(11) . . ?
C78 C83 H83 106.6 . . ?
C78 C83 C84 112.18(10) . . ?
C78 C83 C86 111.62(10) . . ?
C84 C83 H83 106.6 . . ?
C84 C83 C86 112.73(10) . . ?
C86 C83 H83 106.6 . . ?
C83 C84 H84A 108.4 . . ?
C83 C84 H84B 108.4 . . ?
H84A C84 H84B 107.5 . . ?
C85 C84 C83 115.42(11) . . ?
C85 C84 H84A 108.4 . . ?
C85 C84 H84B 108.4 . . ?
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 . . ?
C83 C86 H86A 108.8 . . ?
C83 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C87 C86 C83 113.91(12) . . ?
C87 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
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 . . ?
C82 C88 H88 106.5 . . ?
C82 C88 C89 112.93(10) . . ?
C82 C88 C91 112.35(10) . . ?
C89 C88 H88 106.5 . . ?
C89 C88 C91 111.51(10) . . ?
C91 C88 H88 106.5 . . ?
C88 C89 H89A 109.2 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 C88 112.20(10) . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
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 . . ?
C88 C91 H91A 108.5 . . ?
C88 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C92 C91 C88 115.12(11) . . ?
C92 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
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 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
C93 C94 H94A 108.9 . . ?
C93 C94 H94B 108.9 . . ?
C93 C94 C95 113.4(6) . . ?
H94A C94 H94B 107.7 . . ?
C95 C94 H94A 108.9 . . ?
C95 C94 H94B 108.9 . . ?
C94 C95 H95A 107.4 . . ?
C94 C95 H95B 107.4 . . ?
C94 C95 C96 119.5(4) . . ?
H95A C95 H95B 107.0 . . ?
C96 C95 H95A 107.4 . . ?
C96 C95 H95B 107.4 . . ?
C95 C96 H96A 108.7 . . ?
C95 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C97 C96 C95 114.3(6) . . ?
C97 C96 H96A 108.7 . . ?
C97 C96 H96B 108.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
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 2.3877(10) . ?
Ca1 N2 2.3814(10) . ?
Ca1 C1 2.6700(12) . ?
Ca1 C2 2.6224(13) . ?
Ca1 C3 2.7542(13) . ?
Ca1 C4 2.6744(13) . ?
Ca1 C5 2.5926(13) . ?
Ca1 C6 2.7306(13) . ?
Ca1 C18 2.9413(12) . ?
Ca1 C34 2.9192(12) . ?
Ca2 N3 2.3805(11) . ?
Ca2 N4 2.3873(10) . ?
Ca2 C1 2.6667(12) . ?
Ca2 C2 2.7430(13) . ?
Ca2 C3 2.6100(13) . ?
Ca2 C4 2.6784(13) . ?
Ca2 C5 2.7820(13) . ?
Ca2 C6 2.6341(13) . ?
Ca2 C61 2.9469(12) . ?
Ca2 C77 2.9497(12) . ?
N1 C7 1.3282(15) . ?
N1 C18 1.4216(15) . ?
N2 C9 1.3278(16) . ?
N2 C34 1.4226(15) . ?
N3 C50 1.3309(16) . ?
N3 C61 1.4239(16) . ?
N4 C52 1.3270(16) . ?
N4 C77 1.4220(15) . ?
C1 H1 0.950(16) . ?
C1 C2 1.4104(18) . ?
C1 C6 1.4017(18) . ?
C2 H2 0.960(16) . ?
C2 C3 1.4971(18) . ?
C3 H3 0.966(18) . ?
C3 C4 1.4012(18) . ?
C4 H4 0.979(17) . ?
C4 C5 1.4084(18) . ?
C5 H5 0.954(17) . ?
C5 C6 1.5011(17) . ?
C6 H6 0.952(16) . ?
C7 C8 1.4130(17) . ?
C7 C10 1.5776(16) . ?
C8 H8 0.949(15) . ?
C8 C9 1.4165(17) . ?
C9 C14 1.5727(16) . ?
C10 C11 1.5407(17) . ?
C10 C12 1.5452(18) . ?
C10 C13 1.5443(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5381(17) . ?
C14 C16 1.5456(17) . ?
C14 C17 1.5451(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4192(17) . ?
C18 C23 1.4222(17) . ?
C19 C20 1.3973(17) . ?
C19 C24 1.5298(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3831(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.3878(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3950(17) . ?
C23 C29 1.5241(17) . ?
C24 H24 1.0000 . ?
C24 C25 1.5359(17) . ?
C24 C27 1.5449(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5271(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.5420(17) . ?
C29 C32 1.5378(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5253(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.4215(17) . ?
C34 C39 1.4240(17) . ?
C35 C36 1.3934(17) . ?
C35 C40 1.5302(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.3861(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.3824(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3940(17) . ?
C39 C45 1.5248(17) . ?
C40 H40 1.0000 . ?
C40 C41 1.5423(18) . ?
C40 C43 1.5431(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.5232(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.5464(18) . ?
C45 C48 1.5413(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5231(19) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5197(19) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.4095(18) . ?
C50 C53 1.5748(17) . ?
C51 H51 0.959(15) . ?
C51 C52 1.4104(18) . ?
C52 C57 1.5743(17) . ?
C53 C54 1.5371(19) . ?
C53 C55 1.542(2) . ?
C53 C56 1.5471(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.5351(19) . ?
C57 C59 1.5431(18) . ?
C57 C60 1.5484(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.4228(17) . ?
C61 C66 1.4174(17) . ?
C62 C63 1.3916(18) . ?
C62 C67 1.5202(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.3857(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.3855(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.3941(18) . ?
C66 C72 1.5283(17) . ?
C67 H67 1.0000 . ?
C67 C68 1.5424(17) . ?
C67 C70 1.5397(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.5246(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.5274(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.5362(18) . ?
C72 C75 1.5407(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.5268(18) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.523(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.4218(17) . ?
C77 C82 1.4178(17) . ?
C78 C79 1.3934(18) . ?
C78 C83 1.5213(17) . ?
C79 H79 0.9500 . ?
C79 C80 1.3841(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.3830(18) . ?
C81 H81 0.9500 . ?
C81 C82 1.3946(18) . ?
C82 C88 1.5267(16) . ?
C83 H83 1.0000 . ?
C83 C84 1.5425(17) . ?
C83 C86 1.5431(17) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.5230(19) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.5257(19) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.5355(17) . ?
C88 C91 1.5413(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.5245(17) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.527(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.463(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.517(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.540(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.515(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
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 C7 C8 3.56(18) . . . . ?
Ca1 N1 C7 C10 -176.67(8) . . . . ?
Ca1 N1 C18 C19 -77.31(10) . . . . ?
Ca1 N1 C18 C23 92.29(10) . . . . ?
Ca1 N2 C9 C8 7.60(18) . . . . ?
Ca1 N2 C9 C14 -173.30(8) . . . . ?
Ca1 N2 C34 C35 -79.63(11) . . . . ?
Ca1 N2 C34 C39 89.23(10) . . . . ?
Ca1 C1 C2 Ca2 122.62(4) . . . . ?
Ca1 C1 C2 C3 69.33(10) . . . . ?
Ca1 C1 C6 Ca2 -122.58(4) . . . . ?
Ca1 C1 C6 C5 -53.00(10) . . . . ?
Ca1 C2 C3 Ca2 122.78(4) . . . . ?
Ca1 C2 C3 C4 54.05(11) . . . . ?
Ca1 C3 C4 Ca2 122.16(4) . . . . ?
Ca1 C3 C4 C5 58.50(11) . . . . ?
Ca1 C4 C5 Ca2 121.96(4) . . . . ?
Ca1 C4 C5 C6 70.12(10) . . . . ?
Ca1 C5 C6 Ca2 122.56(4) . . . . ?
Ca1 C5 C6 C1 54.92(10) . . . . ?
Ca1 C18 C19 C20 119.82(10) . . . . ?
Ca1 C18 C19 C24 -60.22(11) . . . . ?
Ca1 C18 C23 C22 -113.68(10) . . . . ?
Ca1 C18 C23 C29 66.95(12) . . . . ?
Ca1 C34 C35 C36 117.64(10) . . . . ?
Ca1 C34 C35 C40 -62.72(12) . . . . ?
Ca1 C34 C39 C38 -112.52(10) . . . . ?
Ca1 C34 C39 C45 70.22(12) . . . . ?
Ca2 N3 C50 C51 6.60(18) . . . . ?
Ca2 N3 C50 C53 -174.70(9) . . . . ?
Ca2 N3 C61 C62 91.38(11) . . . . ?
Ca2 N3 C61 C66 -78.08(11) . . . . ?
Ca2 N4 C52 C51 1.30(18) . . . . ?
Ca2 N4 C52 C57 -178.54(8) . . . . ?
Ca2 N4 C77 C78 92.70(10) . . . . ?
Ca2 N4 C77 C82 -77.00(11) . . . . ?
Ca2 C1 C2 Ca1 -122.62(4) . . . . ?
Ca2 C1 C2 C3 -53.30(10) . . . . ?
Ca2 C1 C6 Ca1 122.58(4) . . . . ?
Ca2 C1 C6 C5 69.58(10) . . . . ?
Ca2 C2 C3 Ca1 -122.78(4) . . . . ?
Ca2 C2 C3 C4 -68.73(10) . . . . ?
Ca2 C3 C4 Ca1 -122.16(4) . . . . ?
Ca2 C3 C4 C5 -63.67(11) . . . . ?
Ca2 C4 C5 Ca1 -121.96(4) . . . . ?
Ca2 C4 C5 C6 -51.84(10) . . . . ?
Ca2 C5 C6 Ca1 -122.56(4) . . . . ?
Ca2 C5 C6 C1 -67.65(10) . . . . ?
Ca2 C61 C62 C63 -114.00(11) . . . . ?
Ca2 C61 C62 C67 65.33(12) . . . . ?
Ca2 C61 C66 C65 119.97(10) . . . . ?
Ca2 C61 C66 C72 -59.95(11) . . . . ?
Ca2 C77 C78 C79 -113.01(10) . . . . ?
Ca2 C77 C78 C83 67.48(12) . . . . ?
Ca2 C77 C82 C81 119.66(10) . . . . ?
Ca2 C77 C82 C88 -59.62(11) . . . . ?
N1 C7 C8 C9 -4.8(2) . . . . ?
N1 C7 C10 C11 -1.23(18) . . . . ?
N1 C7 C10 C12 -122.38(13) . . . . ?
N1 C7 C10 C13 119.81(13) . . . . ?
N1 C18 C19 C20 172.13(10) . . . . ?
N1 C18 C19 C24 -7.92(16) . . . . ?
N1 C18 C23 C22 -171.92(10) . . . . ?
N1 C18 C23 C29 8.71(16) . . . . ?
N2 C9 C14 C15 -1.06(18) . . . . ?
N2 C9 C14 C16 -122.42(13) . . . . ?
N2 C9 C14 C17 120.09(13) . . . . ?
N2 C34 C35 C36 171.45(11) . . . . ?
N2 C34 C35 C40 -8.91(17) . . . . ?
N2 C34 C39 C38 -170.13(11) . . . . ?
N2 C34 C39 C45 12.62(17) . . . . ?
N3 C50 C51 C52 -0.8(2) . . . . ?
N3 C50 C53 C54 -1.99(19) . . . . ?
N3 C50 C53 C55 119.85(14) . . . . ?
N3 C50 C53 C56 -122.38(14) . . . . ?
N3 C61 C62 C63 -171.38(11) . . . . ?
N3 C61 C62 C67 7.95(17) . . . . ?
N3 C61 C66 C65 172.24(11) . . . . ?
N3 C61 C66 C72 -7.69(17) . . . . ?
N4 C52 C57 C58 -1.74(18) . . . . ?
N4 C52 C57 C59 119.28(13) . . . . ?
N4 C52 C57 C60 -122.96(13) . . . . ?
N4 C77 C78 C79 -171.09(11) . . . . ?
N4 C77 C78 C83 9.41(17) . . . . ?
N4 C77 C82 C81 171.59(11) . . . . ?
N4 C77 C82 C88 -7.68(17) . . . . ?
C1 C2 C3 Ca1 -68.01(10) . . . . ?
C1 C2 C3 Ca2 54.76(10) . . . . ?
C1 C2 C3 C4 -13.97(17) . . . . ?
C2 C1 C6 Ca1 59.50(11) . . . . ?
C2 C1 C6 Ca2 -63.08(11) . . . . ?
C2 C1 C6 C5 6.50(18) . . . . ?
C2 C3 C4 Ca1 -52.68(10) . . . . ?
C2 C3 C4 Ca2 69.48(10) . . . . ?
C2 C3 C4 C5 5.82(18) . . . . ?
C3 C4 C5 Ca1 -61.78(11) . . . . ?
C3 C4 C5 Ca2 60.18(11) . . . . ?
C3 C4 C5 C6 8.34(18) . . . . ?
C4 C5 C6 Ca1 -69.54(10) . . . . ?
C4 C5 C6 Ca2 53.02(10) . . . . ?
C4 C5 C6 C1 -14.62(17) . . . . ?
C6 C1 C2 Ca1 -61.72(11) . . . . ?
C6 C1 C2 Ca2 60.90(11) . . . . ?
C6 C1 C2 C3 7.61(18) . . . . ?
C7 N1 C18 Ca1 -173.92(14) . . . . ?
C7 N1 C18 C19 108.77(14) . . . . ?
C7 N1 C18 C23 -81.63(15) . . . . ?
C7 C8 C9 N2 -0.9(2) . . . . ?
C7 C8 C9 C14 179.91(13) . . . . ?
C8 C7 C10 C11 178.56(11) . . . . ?
C8 C7 C10 C12 57.41(14) . . . . ?
C8 C7 C10 C13 -60.40(14) . . . . ?
C8 C9 C14 C15 178.11(11) . . . . ?
C8 C9 C14 C16 56.75(14) . . . . ?
C8 C9 C14 C17 -60.74(13) . . . . ?
C9 N2 C34 Ca1 -172.26(14) . . . . ?
C9 N2 C34 C35 108.11(14) . . . . ?
C9 N2 C34 C39 -83.02(16) . . . . ?
C10 C7 C8 C9 175.45(13) . . . . ?
C18 N1 C7 C8 175.25(11) . . . . ?
C18 N1 C7 C10 -4.97(19) . . . . ?
C18 C19 C20 C21 -1.07(18) . . . . ?
C18 C19 C24 C25 153.97(11) . . . . ?
C18 C19 C24 C27 -78.48(14) . . . . ?
C18 C23 C29 C30 -95.03(13) . . . . ?
C18 C23 C29 C32 136.98(12) . . . . ?
C19 C18 C23 C22 -2.47(17) . . . . ?
C19 C18 C23 C29 178.15(11) . . . . ?
C19 C20 C21 C22 -0.46(19) . . . . ?
C19 C24 C25 C26 -164.97(11) . . . . ?
C19 C24 C27 C28 -64.14(15) . . . . ?
C20 C19 C24 C25 -26.08(16) . . . . ?
C20 C19 C24 C27 101.47(13) . . . . ?
C20 C21 C22 C23 0.53(19) . . . . ?
C21 C22 C23 C18 0.93(18) . . . . ?
C21 C22 C23 C29 -179.70(11) . . . . ?
C22 C23 C29 C30 85.62(14) . . . . ?
C22 C23 C29 C32 -42.38(16) . . . . ?
C23 C18 C19 C20 2.53(17) . . . . ?
C23 C18 C19 C24 -177.52(11) . . . . ?
C23 C29 C30 C31 -74.58(14) . . . . ?
C23 C29 C32 C33 -173.08(12) . . . . ?
C24 C19 C20 C21 178.98(11) . . . . ?
C25 C24 C27 C28 64.25(15) . . . . ?
C27 C24 C25 C26 67.62(14) . . . . ?
C30 C29 C32 C33 59.06(16) . . . . ?
C32 C29 C30 C31 53.50(15) . . . . ?
C34 N2 C9 C8 177.03(11) . . . . ?
C34 N2 C9 C14 -3.9(2) . . . . ?
C34 C35 C36 C37 -2.22(18) . . . . ?
C34 C35 C40 C41 151.96(11) . . . . ?
C34 C35 C40 C43 -81.64(14) . . . . ?
C34 C39 C45 C46 -91.04(14) . . . . ?
C34 C39 C45 C48 141.83(11) . . . . ?
C35 C34 C39 C38 -1.28(17) . . . . ?
C35 C34 C39 C45 -178.54(11) . . . . ?
C35 C36 C37 C38 0.58(19) . . . . ?
C35 C40 C41 C42 -169.75(11) . . . . ?
C35 C40 C43 C44 -65.78(15) . . . . ?
C36 C35 C40 C41 -28.40(16) . . . . ?
C36 C35 C40 C43 98.00(14) . . . . ?
C36 C37 C38 C39 0.76(19) . . . . ?
C37 C38 C39 C34 -0.39(18) . . . . ?
C37 C38 C39 C45 176.89(11) . . . . ?
C38 C39 C45 C46 91.74(14) . . . . ?
C38 C39 C45 C48 -35.39(16) . . . . ?
C39 C34 C35 C36 2.55(17) . . . . ?
C39 C34 C35 C40 -177.81(11) . . . . ?
C39 C45 C46 C47 -77.76(14) . . . . ?
C39 C45 C48 C49 -167.21(12) . . . . ?
C40 C35 C36 C37 178.13(12) . . . . ?
C41 C40 C43 C44 61.23(15) . . . . ?
C43 C40 C41 C42 63.48(15) . . . . ?
C46 C45 C48 C49 65.26(15) . . . . ?
C48 C45 C46 C47 48.62(15) . . . . ?
C50 N3 C61 Ca2 -170.49(14) . . . . ?
C50 N3 C61 C62 -79.11(16) . . . . ?
C50 N3 C61 C66 111.43(14) . . . . ?
C50 C51 C52 N4 -3.2(2) . . . . ?
C50 C51 C52 C57 176.67(13) . . . . ?
C51 C50 C53 C54 176.80(12) . . . . ?
C51 C50 C53 C55 -61.36(14) . . . . ?
C51 C50 C53 C56 56.41(15) . . . . ?
C51 C52 C57 C58 178.40(11) . . . . ?
C51 C52 C57 C59 -60.58(14) . . . . ?
C51 C52 C57 C60 57.19(14) . . . . ?
C52 N4 C77 Ca2 -175.06(14) . . . . ?
C52 N4 C77 C78 -82.37(16) . . . . ?
C52 N4 C77 C82 107.94(14) . . . . ?
C53 C50 C51 C52 -179.69(14) . . . . ?
C61 N3 C50 C51 173.74(12) . . . . ?
C61 N3 C50 C53 -7.6(2) . . . . ?
C61 C62 C63 C64 0.46(18) . . . . ?
C61 C62 C67 C68 -95.31(13) . . . . ?
C61 C62 C67 C70 137.16(12) . . . . ?
C61 C66 C72 C73 154.56(11) . . . . ?
C61 C66 C72 C75 -78.15(15) . . . . ?
C62 C61 C66 C65 2.77(17) . . . . ?
C62 C61 C66 C72 -177.15(11) . . . . ?
C62 C63 C64 C65 0.25(19) . . . . ?
C62 C67 C68 C69 -74.60(14) . . . . ?
C62 C67 C70 C71 -174.60(11) . . . . ?
C63 C62 C67 C68 84.01(14) . . . . ?
C63 C62 C67 C70 -43.52(16) . . . . ?
C63 C64 C65 C66 0.60(19) . . . . ?
C64 C65 C66 C61 -2.10(19) . . . . ?
C64 C65 C66 C72 177.83(12) . . . . ?
C65 C66 C72 C73 -25.37(16) . . . . ?
C65 C66 C72 C75 101.92(14) . . . . ?
C66 C61 C62 C63 -1.98(17) . . . . ?
C66 C61 C62 C67 177.35(11) . . . . ?
C66 C72 C73 C74 -161.63(11) . . . . ?
C66 C72 C75 C76 -63.17(16) . . . . ?
C67 C62 C63 C64 -178.88(11) . . . . ?
C68 C67 C70 C71 58.37(16) . . . . ?
C70 C67 C68 C69 52.93(15) . . . . ?
C73 C72 C75 C76 64.89(15) . . . . ?
C75 C72 C73 C74 70.91(14) . . . . ?
C77 N4 C52 C51 174.62(12) . . . . ?
C77 N4 C52 C57 -5.2(2) . . . . ?
C77 C78 C79 C80 0.31(18) . . . . ?
C77 C78 C83 C84 -95.02(13) . . . . ?
C77 C78 C83 C86 137.36(12) . . . . ?
C77 C82 C88 C89 150.65(11) . . . . ?
C77 C82 C88 C91 -82.17(14) . . . . ?
C78 C77 C82 C81 1.86(17) . . . . ?
C78 C77 C82 C88 -177.41(11) . . . . ?
C78 C79 C80 C81 0.49(19) . . . . ?
C78 C83 C84 C85 -73.51(14) . . . . ?
C78 C83 C86 C87 -174.33(12) . . . . ?
C79 C78 C83 C84 85.49(14) . . . . ?
C79 C78 C83 C86 -42.14(16) . . . . ?
C79 C80 C81 C82 -0.10(19) . . . . ?
C80 C81 C82 C77 -1.08(18) . . . . ?
C80 C81 C82 C88 178.20(11) . . . . ?
C81 C82 C88 C89 -28.61(16) . . . . ?
C81 C82 C88 C91 98.57(13) . . . . ?
C82 C77 C78 C79 -1.49(17) . . . . ?
C82 C77 C78 C83 179.00(11) . . . . ?
C82 C88 C89 C90 -159.33(10) . . . . ?
C82 C88 C91 C92 -60.77(14) . . . . ?
C83 C78 C79 C80 179.81(12) . . . . ?
C84 C83 C86 C87 58.34(16) . . . . ?
C86 C83 C84 C85 53.52(15) . . . . ?
C89 C88 C91 C92 67.17(14) . . . . ?
C91 C88 C89 C90 73.04(13) . . . . ?
C93 C94 C95 C96 -178.3(4) . . . . ?
C94 C95 C96 C97 178.7(4) . . . . ?
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
1.0267 -14.6390 -2.2779 0.0545 -0.6986 0.7135
1.0812 -9.9059 -14.8341 0.0027 -0.0496 0.9988
-0.4340 11.8139 -11.7328 -0.0789 0.9957 -0.0490
-0.8517 14.4839 -3.3918 -0.0684 0.8708 -0.4868
-1.1290 12.9810 9.5371 -0.0290 0.3802 -0.9244
0.2654 -10.2942 14.1022 0.0787 -0.9910 -0.1079
-7.5420 2.8557 8.4959 0.8785 0.0691 -0.4727
0.2952 9.5056 15.0486 -0.1662 -0.0143 -0.9860
7.5738 -2.7528 -8.3479 -0.8838 -0.0695 0.4627
5.9261 -6.0432 -12.7518 -0.6382 -0.0497 0.7683
-3.3951 13.4350 2.1735 0.2496 0.7037 -0.6652
2.3275 8.0636 -16.3493 -0.3662 0.8817 0.2974
1.7662 -4.4983 -18.9216 -0.1427 0.3408 0.9293
-0.0045 -13.4829 -8.2321 0.1723 -0.4182 0.8919
-1.3634 -14.4193 3.6275 0.3380 -0.8163 0.4683
-2.2687 -1.9917 19.5370 0.2822 -0.6780 -0.6787
-6.5656 -8.2457 5.5826 0.8968 -0.4273 0.1148
6.7156 3.8325 -11.9749 -0.8553 0.4069 0.3207
5.8131 -0.5717 -15.6603 -0.6880 0.3268 0.6480
-6.8854 2.7429 -7.2963 0.8151 0.5607 0.1457
-6.0258 9.3132 6.4164 0.6169 0.4254 -0.6622
-0.2288 2.2248 -19.4384 0.0200 0.7531 0.6576
1.4272 13.3436 7.3991 -0.3436 0.4004 -0.8495
4.3986 10.1543 -11.0393 -0.6499 0.7600 0.0090
4.2736 3.7004 -17.4632 -0.5500 0.6441 0.5317
-1.6894 2.9264 -18.3379 0.1888 0.7918 0.5809
-2.6883 9.0886 -13.2316 0.2311 0.9657 0.1182
0.1929 -5.9588 -18.1496 0.0665 0.2831 0.9568
-7.8091 -2.5560 6.3090 0.9790 -0.1281 -0.1588
0.9078 14.7100 0.8343 -0.2903 0.6978 -0.6549
